Mandshurin
PubChem CID: 11740722
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| Compound Synonyms | Mandshurin, 32451-87-9, 5,7-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 5,7-dimethoxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, XM163792 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(CC3CCCCC3)CCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OC[C@H]O[C@@H]OccOC))cccc6OC)))ccc=O)o6))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC(OC3CCCCO3)CCC2O1 |
| Classyfire Subclass | Coumarin glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc(OC3CCCCO3)ccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVZGWJFMILUWOO-HFVZKWEFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.826 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.379 |
| Synonyms | mandshurin |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Mandshurin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 384.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9069634740740748 |
| Inchi | InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(24-2)16(9)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1 |
| Smiles | COC1=C(C(=C2C=CC(=O)OC2=C1)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
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FOUND_INto/from Pseuduvaria Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 207. Outgoing r'ship
FOUND_INto/from Pteris Altissima (Plant) Rel Props:Reference: - 208. Outgoing r'ship
FOUND_INto/from Pteris Aquilina (Plant) Rel Props:Reference: - 209. Outgoing r'ship
FOUND_INto/from Pteris Australis (Plant) Rel Props:Reference: - 210. Outgoing r'ship
FOUND_INto/from Pteris Bella (Plant) Rel Props:Reference: - 211. Outgoing r'ship
FOUND_INto/from Pteris Biaurita (Plant) Rel Props:Reference: - 212. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Reference: - 213. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Reference: - 214. Outgoing r'ship
FOUND_INto/from Pteris Ensiformis (Plant) Rel Props:Reference: - 215. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Reference: - 216. Outgoing r'ship
FOUND_INto/from Pteris Glauca (Plant) Rel Props:Reference: - 217. Outgoing r'ship
FOUND_INto/from Pteris Inaequalis (Plant) Rel Props:Reference: - 218. Outgoing r'ship
FOUND_INto/from Pteris Japonica (Plant) Rel Props:Reference: - 219. Outgoing r'ship
FOUND_INto/from Pteris Kiuschiuensis (Plant) Rel Props:Reference: - 220. Outgoing r'ship
FOUND_INto/from Pteris Linearis (Plant) Rel Props:Reference: - 221. Outgoing r'ship
FOUND_INto/from Pteris Longipes (Plant) Rel Props:Reference: - 222. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Reference: - 223. Outgoing r'ship
FOUND_INto/from Pteris Pacifica (Plant) Rel Props:Reference: - 224. Outgoing r'ship
FOUND_INto/from Pteris Pedata (Plant) Rel Props:Reference: - 225. Outgoing r'ship
FOUND_INto/from Pteris Plumbea (Plant) Rel Props:Reference: - 226. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Reference: - 227. Outgoing r'ship
FOUND_INto/from Pteris Radiata (Plant) Rel Props:Reference: - 228. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Reference: - 229. Outgoing r'ship
FOUND_INto/from Pteris Setuloso-Costulata (Plant) Rel Props:Source_db:cmaup_ingredients - 230. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Reference: - 231. Outgoing r'ship
FOUND_INto/from Pteris Vitata (Plant) Rel Props:Reference: - 232. Outgoing r'ship
FOUND_INto/from Pteris Vittata (Plant) Rel Props:Reference: - 233. Outgoing r'ship
FOUND_INto/from Pteris Wallichiana (Plant) Rel Props:Reference: - 234. Outgoing r'ship
FOUND_INto/from Quassia Africana (Plant) Rel Props:Reference: - 235. Outgoing r'ship
FOUND_INto/from Quassia Indica (Plant) Rel Props:Reference: - 236. Outgoing r'ship
FOUND_INto/from Quisqualis Indica (Plant) Rel Props:Reference: - 237. Outgoing r'ship
FOUND_INto/from Reinwardtia Indica (Plant) Rel Props:Reference: - 238. Outgoing r'ship
FOUND_INto/from Reissantia Indica (Plant) Rel Props:Reference: - 239. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Reference: - 240. Outgoing r'ship
FOUND_INto/from Roemeria Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 241. Outgoing r'ship
FOUND_INto/from Roemeria Refracta (Plant) Rel Props:Reference: - 242. Outgoing r'ship
FOUND_INto/from Rorippa Indica (Plant) Rel Props:Reference: - 243. Outgoing r'ship
FOUND_INto/from Rosa Indica (Plant) Rel Props:Reference: - 244. Outgoing r'ship
FOUND_INto/from Rotala Indica (Plant) Rel Props:Reference: - 245. Outgoing r'ship
FOUND_INto/from Rothia Indica (Plant) Rel Props:Reference: - 246. Outgoing r'ship
FOUND_INto/from Sacciolepis Indica (Plant) Rel Props:Reference: - 247. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Reference: - 248. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Reference: - 249. Outgoing r'ship
FOUND_INto/from Saraca Indica (Plant) Rel Props:Reference: - 250. Outgoing r'ship
FOUND_INto/from Schumanniophyton Magnificum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 251. Outgoing r'ship
FOUND_INto/from Scilla Indica (Plant) Rel Props:Reference: - 252. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Reference: - 253. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Reference: - 254. Outgoing r'ship
FOUND_INto/from Scutia Indica (Plant) Rel Props:Reference: - 255. Outgoing r'ship
FOUND_INto/from Sequoia Sempervirens (Plant) Rel Props:Reference: - 256. Outgoing r'ship
FOUND_INto/from Shirakiopsis Indica (Plant) Rel Props:Reference: - 257. Outgoing r'ship
FOUND_INto/from Silene Indica (Plant) Rel Props:Reference: - 258. Outgoing r'ship
FOUND_INto/from Sinocrassula Indica (Plant) Rel Props:Reference: - 259. Outgoing r'ship
FOUND_INto/from Stachytarpheta Indica (Plant) Rel Props:Reference: - 260. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference: - 261. Outgoing r'ship
FOUND_INto/from Tamarix Indica (Plant) Rel Props:Reference: - 262. Outgoing r'ship
FOUND_INto/from Tephrosia Candida (Plant) Rel Props:Reference: - 263. Outgoing r'ship
FOUND_INto/from Tetracera Indica (Plant) Rel Props:Reference: - 264. Outgoing r'ship
FOUND_INto/from Thermopsis Barbata (Plant) Rel Props:Reference: - 265. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference: - 266. Outgoing r'ship
FOUND_INto/from Uncaria Africana (Plant) Rel Props:Reference: - 267. Outgoing r'ship
FOUND_INto/from Vateria Indica (Plant) Rel Props:Reference: - 268. Outgoing r'ship
FOUND_INto/from Vellozia Candida (Plant) Rel Props:Reference: - 269. Outgoing r'ship
FOUND_INto/from Vicoa Indica (Plant) Rel Props:Reference: - 270. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Reference: - 271. Outgoing r'ship
FOUND_INto/from Vitex Glabrata (Plant) Rel Props:Reference: - 272. Outgoing r'ship
FOUND_INto/from Vitex Leucoxylon (Plant) Rel Props:Reference: - 273. Outgoing r'ship
FOUND_INto/from Vitex Limonifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 274. Outgoing r'ship
FOUND_INto/from Vitex Lucens (Plant) Rel Props:Reference: - 275. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Reference: - 276. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Reference: - 277. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference: - 278. Outgoing r'ship
FOUND_INto/from Vitex Paniculata (Plant) Rel Props:Reference: - 279. Outgoing r'ship
FOUND_INto/from Vitex Peduncularis (Plant) Rel Props:Reference: - 280. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Reference: - 281. Outgoing r'ship
FOUND_INto/from Vitex Quinata (Plant) Rel Props:Reference: - 282. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Reference: - 283. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Reference: - 284. Outgoing r'ship
FOUND_INto/from Vitis Indica (Plant) Rel Props:Reference: - 285. Outgoing r'ship
FOUND_INto/from Waltheria Indica (Plant) Rel Props:Reference: - 286. Outgoing r'ship
FOUND_INto/from Wikstroemia Indica (Plant) Rel Props:Reference: - 287. Outgoing r'ship
FOUND_INto/from Xyris Indica (Plant) Rel Props:Reference: - 288. Outgoing r'ship
FOUND_INto/from Zanonia Indica (Plant) Rel Props:Reference: - 289. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Reference: