Speciophylline
PubChem CID: 168985
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| Compound Synonyms | Speciophylline, Uncarine D, 4697-68-1, Speciophyllin, UNII-ET6RF2PE1P, ET6RF2PE1P, UNCARIN D, NSC 113094, 19-Methyl-2-oxoformosanan-16-carboxylic acid, methyl ester, methyl (1S,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate, NSC-113094, Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (3beta,7alpha,19alpha,20alpha)-, CHEMBL5177876, CHEBI:81204, DTXSID501319083, FU137521, C17596, Q27155149, SPECIOPHYLLINE (UNCARINE D) (CONSTITUENT OF CAT'S CLAW), SPECIOPHYLLINE (UNCARINE D) (CONSTITUENT OF CAT'S CLAW) [DSC], METHYL (3beta,7alpha,19alpha,20alpha)-19-METHYL-2-OXOFORMOSANAN-16-CARBOXYLATE, (1'S,3S,4a'S,5a'R,10a'S)-methyl 1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, FORMOSANAN-16-CARBOXYLIC ACID, 19-METHYL-2-OXO-, METHYL ESTER, (3.BETA.,7.ALPHA.,19.ALPHA.,20.ALPHA.)-, METHYL (3.BETA.,7.ALPHA.,19.ALPHA.,20.ALPHA.)-19-METHYL-2-OXOFORMOSANAN-16-CARBOXYLATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 |
| Np Classifier Class | Corynanthe type, Simple indole alkaloids |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6C[C@H]NC6)CC[C@@]5C=O)Ncc5cccc6))))))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMIAZDVHNCCPDM-ZUNJVLJPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5238095238095238 |
| Logs | -2.834 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.723 |
| Synonyms | speciophylline, uncarine d |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cNC(C)=O |
| Compound Name | Speciophylline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.391478644444445 |
| Inchi | InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CC[C@@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Canna Orientalis (Plant) Rel Props:Reference: - 47. Outgoing r'ship
FOUND_INto/from Capsicum Annum (Plant) Rel Props:Reference: - 48. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
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FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Reference: - 66. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Reference: - 67. Outgoing r'ship
FOUND_INto/from Citrus Grandis (Plant) Rel Props:Reference: - 68. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference: - 69. Outgoing r'ship
FOUND_INto/from Clematis Orientalis (Plant) Rel Props:Reference: - 70. Outgoing r'ship
FOUND_INto/from Cobaea Scandens (Plant) Rel Props:Reference: - 71. Outgoing r'ship
FOUND_INto/from Consolida Orientalis (Plant) Rel Props:Reference: - 72. Outgoing r'ship
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FOUND_INto/from Dioscorea Tomentosa (Plant) Rel Props:Reference: - 94. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Reference: - 95. Outgoing r'ship
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FOUND_INto/from Entada Scandens (Plant) Rel Props:Reference: - 101. Outgoing r'ship
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FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference: - 103. Outgoing r'ship
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FOUND_INto/from Hamelia Patens (Plant) Rel Props:Reference:ISBN:9788185042114 - 119. Outgoing r'ship
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FOUND_INto/from Mentha Pulegiformis (Plant) Rel Props:Reference: - 170. Outgoing r'ship
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FOUND_INto/from Mentha Timija (Plant) Rel Props:Reference: - 177. Outgoing r'ship
FOUND_INto/from Mentha X (Plant) Rel Props:Reference: - 178. Outgoing r'ship
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FOUND_INto/from Mikania Scandens (Plant) Rel Props:Reference: - 181. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Reference: - 182. Outgoing r'ship
FOUND_INto/from Miscanthus Sinensis (Plant) Rel Props:Reference: - 183. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Reference:ISBN:9780387706375 - 184. Outgoing r'ship
FOUND_INto/from Monostroma Fuscum (Plant) Rel Props:Reference: - 185. Outgoing r'ship
FOUND_INto/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 186. Outgoing r'ship
FOUND_INto/from Morinda Tomentosa (Plant) Rel Props:Reference: - 187. Outgoing r'ship
FOUND_INto/from Myrtus Tomentosa (Plant) Rel Props:Reference: - 188. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Neottia Sinensis (Plant) Rel Props:Reference: - 190. Outgoing r'ship
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FOUND_INto/from Nigella Arvensis (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Nuxia Sphaerocephala (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Reference: - 194. Outgoing r'ship
FOUND_INto/from Olax Scandens (Plant) Rel Props:Reference: - 195. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 196. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Reference: - 197. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Reference: - 199. Outgoing r'ship
FOUND_INto/from Papaver Caucasicum (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Parameria Laevigata (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Reference: - 202. Outgoing r'ship
FOUND_INto/from Pedicularis Longiflora (Plant) Rel Props:Reference: - 203. Outgoing r'ship
FOUND_INto/from Perriera Orientalis (Plant) Rel Props:Reference: - 204. Outgoing r'ship
FOUND_INto/from Persicaria Orientalis (Plant) Rel Props:Reference: - 205. Outgoing r'ship
FOUND_INto/from Petalostemon Purpureum (Plant) Rel Props:Reference: - 206. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Reference: - 207. Outgoing r'ship
FOUND_INto/from Platanus Orientalis (Plant) Rel Props:Reference: - 208. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference: - 209. Outgoing r'ship
FOUND_INto/from Pluchea Tomentosa (Plant) Rel Props:Reference: - 210. Outgoing r'ship
FOUND_INto/from Polygala Arvensis (Plant) Rel Props:Reference: - 211. Outgoing r'ship
FOUND_INto/from Polygala Irregularis (Plant) Rel Props:Reference: - 212. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Reference: - 213. Outgoing r'ship
FOUND_INto/from Pothos Scandens (Plant) Rel Props:Reference: - 214. Outgoing r'ship
FOUND_INto/from Pourouma Guianensis (Plant) Rel Props:Reference: - 215. Outgoing r'ship
FOUND_INto/from Premna Tomentosa (Plant) Rel Props:Reference: - 216. Outgoing r'ship
FOUND_INto/from Proustia Ilicifolia (Plant) Rel Props:Reference: - 217. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Reference: - 218. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Reference: - 219. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Reference: - 220. Outgoing r'ship
FOUND_INto/from Radula Perrottetii (Plant) Rel Props:Reference: - 221. Outgoing r'ship
FOUND_INto/from Ranunculus Arvensis (Plant) Rel Props:Reference: - 222. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Tomentosa (Plant) Rel Props:Reference: - 223. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Reference: - 224. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Reference: - 225. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Reference: - 226. Outgoing r'ship
FOUND_INto/from Rumex Acetosella (Plant) Rel Props:Reference: - 227. Outgoing r'ship
FOUND_INto/from Rumex Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 228. Outgoing r'ship
FOUND_INto/from Rumex Conglomeratus (Plant) Rel Props:Reference: - 229. Outgoing r'ship
FOUND_INto/from Rumex Crispus (Plant) Rel Props:Reference: - 230. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Reference: - 231. Outgoing r'ship
FOUND_INto/from Rumex Hastatus (Plant) Rel Props:Reference: - 232. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 233. Outgoing r'ship
FOUND_INto/from Rumex Maritimus (Plant) Rel Props:Reference: - 234. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Reference: - 235. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Reference: - 236. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Reference: - 237. Outgoing r'ship
FOUND_INto/from Rumex Plants (Plant) Rel Props:Reference: - 238. Outgoing r'ship
FOUND_INto/from Rumex Vesicarius (Plant) Rel Props:Reference: - 239. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference: - 240. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Reference: - 241. Outgoing r'ship
FOUND_INto/from Salvia Tomentosa (Plant) Rel Props:Reference: - 242. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Reference: - 243. Outgoing r'ship
FOUND_INto/from Sansevieria Roxburghiana (Plant) Rel Props:Reference: - 244. Outgoing r'ship
FOUND_INto/from Saussurea Albescens (Plant) Rel Props:Reference: - 245. Outgoing r'ship
FOUND_INto/from Schultesia Guianensis (Plant) Rel Props:Reference: - 246. Outgoing r'ship
FOUND_INto/from Scopolia Sinensis (Plant) Rel Props:Reference: - 247. Outgoing r'ship
FOUND_INto/from Scutellaria Orientalis (Plant) Rel Props:Reference: - 248. Outgoing r'ship
FOUND_INto/from Scutellaria Scandens (Plant) Rel Props:Reference: - 249. Outgoing r'ship
FOUND_INto/from Selaginella Sinensis (Plant) Rel Props:Reference: - 250. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Reference: - 251. Outgoing r'ship
FOUND_INto/from Sida Orientalis (Plant) Rel Props:Reference: - 252. Outgoing r'ship
FOUND_INto/from Sideritis Arborescens (Plant) Rel Props:Reference: - 253. Outgoing r'ship
FOUND_INto/from Siegesbeckia Orientalis (Plant) Rel Props:Reference: - 254. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Reference: - 255. Outgoing r'ship
FOUND_INto/from Sinapis Arvensis (Plant) Rel Props:Reference: - 256. Outgoing r'ship
FOUND_INto/from Skimmia Arborescens (Plant) Rel Props:Reference: - 257. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Reference: - 258. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Reference: - 259. Outgoing r'ship
FOUND_INto/from Sorbaria Tomentosa (Plant) Rel Props:Reference: - 260. Outgoing r'ship
FOUND_INto/from Spergula Arvensis (Plant) Rel Props:Reference: - 261. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference: - 262. Outgoing r'ship
FOUND_INto/from Stipa Orientalis (Plant) Rel Props:Reference: - 263. Outgoing r'ship
FOUND_INto/from Strychnos Tomentosa (Plant) Rel Props:Reference: - 264. Outgoing r'ship
FOUND_INto/from Symphytum Caucasicum (Plant) Rel Props:Reference: - 265. Outgoing r'ship
FOUND_INto/from Terminalia Tomentosa (Plant) Rel Props:Reference: - 266. Outgoing r'ship
FOUND_INto/from Tetracera Scandens (Plant) Rel Props:Reference: - 267. Outgoing r'ship
FOUND_INto/from Thuja Orientalis (Plant) Rel Props:Reference: - 268. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference: - 269. Outgoing r'ship
FOUND_INto/from Tinospora Tomentosa (Plant) Rel Props:Reference: - 270. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Reference: - 271. Outgoing r'ship
FOUND_INto/from Torilis Arvensis (Plant) Rel Props:Reference: - 272. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Reference: - 273. Outgoing r'ship
FOUND_INto/from Trema Orientalis (Plant) Rel Props:Reference: - 274. Outgoing r'ship
FOUND_INto/from Trema Tomentosa (Plant) Rel Props:Reference: - 275. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Reference: - 276. Outgoing r'ship
FOUND_INto/from Uncaria Acida (Plant) Rel Props:Reference: - 277. Outgoing r'ship
FOUND_INto/from Uncaria Africana (Plant) Rel Props:Reference: - 278. Outgoing r'ship
FOUND_INto/from Uncaria Attenuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 279. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Reference: - 280. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Reference: - 281. Outgoing r'ship
FOUND_INto/from Uncaria Canescens (Plant) Rel Props:Reference: - 282. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Reference: - 283. Outgoing r'ship
FOUND_INto/from Uncaria Donisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 284. Outgoing r'ship
FOUND_INto/from Uncaria Elliptica (Plant) Rel Props:Reference: - 285. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Reference: - 286. Outgoing r'ship
FOUND_INto/from Uncaria Gambir (Plant) Rel Props:Reference: - 287. Outgoing r'ship
FOUND_INto/from Uncaria Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 288. Outgoing r'ship
FOUND_INto/from Uncaria Hirsuta (Plant) Rel Props:Reference: - 289. Outgoing r'ship
FOUND_INto/from Uncaria Homomalla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 290. Outgoing r'ship
FOUND_INto/from Uncaria Kawakamii (Plant) Rel Props:Reference: - 291. Outgoing r'ship
FOUND_INto/from Uncaria Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 292. Outgoing r'ship
FOUND_INto/from Uncaria Lancifolia (Plant) Rel Props:Reference: - 293. Outgoing r'ship
FOUND_INto/from Uncaria Lanosa (Plant) Rel Props:Source_db:npass_chem_all - 294. Outgoing r'ship
FOUND_INto/from Uncaria Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 295. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Reference: - 296. Outgoing r'ship
FOUND_INto/from Uncaria Nervosa (Plant) Rel Props:Reference: - 297. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 298. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 299. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Reference: - 300. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Reference: - 301. Outgoing r'ship
FOUND_INto/from Uncaria Scandens (Plant) Rel Props:Source_db:npass_chem_all - 302. Outgoing r'ship
FOUND_INto/from Uncaria Sessilifructus (Plant) Rel Props:Reference: - 303. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 304. Outgoing r'ship
FOUND_INto/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 305. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 306. Outgoing r'ship
FOUND_INto/from Uncaria Veluntina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 307. Outgoing r'ship
FOUND_INto/from Verbesina Encelioides (Plant) Rel Props:Reference: - 308. Outgoing r'ship
FOUND_INto/from Verbesina Rupestris (Plant) Rel Props:Reference: - 309. Outgoing r'ship
FOUND_INto/from Verbesina Virgata (Plant) Rel Props:Reference: - 310. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Reference: - 311. Outgoing r'ship
FOUND_INto/from Veronica Arvensis (Plant) Rel Props:Reference: - 312. Outgoing r'ship
FOUND_INto/from Vismia Orientalis (Plant) Rel Props:Reference: - 313. Outgoing r'ship
FOUND_INto/from Vitis Tomentosa (Plant) Rel Props:Reference: - 314. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Reference: - 315. Outgoing r'ship
FOUND_INto/from Woodwardia Orientalis (Plant) Rel Props:Reference: - 316. Outgoing r'ship
FOUND_INto/from Wrightia Tomentosa (Plant) Rel Props:Reference: - 317. Outgoing r'ship
FOUND_INto/from Wulfenia Orientalis (Plant) Rel Props:Reference: - 318. Outgoing r'ship
FOUND_INto/from Xantolis Tomentosa (Plant) Rel Props:Reference: - 319. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Reference: - 320. Outgoing r'ship
FOUND_INto/from Zingiber Purpureum (Plant) Rel Props:Reference: - 321. Outgoing r'ship
FOUND_INto/from Zosima Orientalis (Plant) Rel Props:Reference: