(3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
PubChem CID: 11486787
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL225191, SCHEMBL8476424 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYKJDDXZIMXQNB-SMDDNHRTSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -5.132 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.38 |
| Compound Name | (3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.662242000000002 |
| Inchi | InChI=1S/C22H22O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H](COC1=O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Garcinia Pseudoguttifera (Plant) Rel Props:Reference: - 98. Outgoing r'ship
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FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 139. Outgoing r'ship
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FOUND_INto/from Litsea Glutimosa (Plant) Rel Props:Reference: - 224. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Reference: - 225. Outgoing r'ship
FOUND_INto/from Litsea Gracilipes (Plant) Rel Props:Reference: - 226. Outgoing r'ship
FOUND_INto/from Litsea Grandis (Plant) Rel Props:Reference: - 227. Outgoing r'ship
FOUND_INto/from Litsea Khasiana (Plant) Rel Props:Reference: - 228. Outgoing r'ship
FOUND_INto/from Litsea Konishii (Plant) Rel Props:Reference: - 229. Outgoing r'ship
FOUND_INto/from Litsea Lancifolia (Plant) Rel Props:Reference: - 230. Outgoing r'ship
FOUND_INto/from Litsea Laurifolia (Plant) Rel Props:Reference: - 231. Outgoing r'ship
FOUND_INto/from Litsea Leefeana (Plant) Rel Props:Reference: - 232. Outgoing r'ship
FOUND_INto/from Litsea Monopetala (Plant) Rel Props:Source_db:npass_chem_all - 233. Outgoing r'ship
FOUND_INto/from Litsea Nitida (Plant) Rel Props:Reference: - 234. Outgoing r'ship
FOUND_INto/from Litsea Polyantha (Plant) Rel Props:Reference: - 235. Outgoing r'ship
FOUND_INto/from Litsea Pulchella (Plant) Rel Props:Reference: - 236. Outgoing r'ship
FOUND_INto/from Litsea Pungens (Plant) Rel Props:Reference: - 237. Outgoing r'ship
FOUND_INto/from Litsea Rotundifolia (Plant) Rel Props:Reference: - 238. Outgoing r'ship
FOUND_INto/from Litsea Salicifolia (Plant) Rel Props:Reference: - 239. Outgoing r'ship
FOUND_INto/from Litsea Sebifera (Plant) Rel Props:Reference: - 240. Outgoing r'ship
FOUND_INto/from Litsea Stocksii (Plant) Rel Props:Reference: - 241. Outgoing r'ship
FOUND_INto/from Litsea Triflora (Plant) Rel Props:Reference: - 242. Outgoing r'ship
FOUND_INto/from Litsea Turfosa (Plant) Rel Props:Reference: - 243. Outgoing r'ship
FOUND_INto/from Litsea Verticillata (Plant) Rel Props:Reference: - 244. Outgoing r'ship
FOUND_INto/from Litsea Wightiana (Plant) Rel Props:Reference: - 245. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Reference: - 246. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 247. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 248. Outgoing r'ship
FOUND_INto/from Mitragyna Speciosa (Plant) Rel Props:Reference: - 249. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Reference: - 250. Outgoing r'ship
FOUND_INto/from Orobanche Speciosa (Plant) Rel Props:Reference: - 251. Outgoing r'ship
FOUND_INto/from Pandanus Amaryllifolius (Plant) Rel Props:Reference: - 252. Outgoing r'ship
FOUND_INto/from Pandanus Andamanensis (Plant) Rel Props:Reference: - 253. Outgoing r'ship
FOUND_INto/from Pandanus Foetidus (Plant) Rel Props:Reference: - 254. Outgoing r'ship
FOUND_INto/from Pandanus Furcatus (Plant) Rel Props:Reference: - 255. Outgoing r'ship
FOUND_INto/from Pandanus Kaida (Plant) Rel Props:Reference: - 256. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference: - 257. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 258. Outgoing r'ship
FOUND_INto/from Pandanus Thwaitesii (Plant) Rel Props:Reference: - 259. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Reference: - 260. Outgoing r'ship
FOUND_INto/from Peperomia Heyneana (Plant) Rel Props:Reference: - 261. Outgoing r'ship
FOUND_INto/from Peperomia Pellucida (Plant) Rel Props:Reference: - 262. Outgoing r'ship
FOUND_INto/from Peperomia Proctorii (Plant) Rel Props:Reference: - 263. Outgoing r'ship
FOUND_INto/from Peperomia Tetraphylla (Plant) Rel Props:Reference: - 264. Outgoing r'ship
FOUND_INto/from Peperomia Villipetiola (Plant) Rel Props:Reference: - 265. Outgoing r'ship
FOUND_INto/from Peperomia Vulcanica (Plant) Rel Props:Reference: - 266. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Reference: - 267. Outgoing r'ship
FOUND_INto/from Pieris Formosa (Plant) Rel Props:Reference: - 268. Outgoing r'ship
FOUND_INto/from Pleopeltis Macrocarpa (Plant) Rel Props:Reference: - 269. Outgoing r'ship
FOUND_INto/from Prunus Speciosa (Plant) Rel Props:Reference: - 270. Outgoing r'ship
FOUND_INto/from Randia Formosa (Plant) Rel Props:Reference: - 271. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Macrocarpa (Plant) Rel Props:Reference: - 272. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Reference: - 273. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Reference: - 274. Outgoing r'ship
FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference: - 275. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 276. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Reference: - 277. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Reference: - 278. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Reference: - 279. Outgoing r'ship
FOUND_INto/from Sesbania Speciosa (Plant) Rel Props:Reference: - 280. Outgoing r'ship
FOUND_INto/from Spiraea Formosa (Plant) Rel Props:Reference: - 281. Outgoing r'ship
FOUND_INto/from Tagetes Filifolia (Plant) Rel Props:Reference: - 282. Outgoing r'ship
FOUND_INto/from Telekia Speciosa (Plant) Rel Props:Reference: - 283. Outgoing r'ship
FOUND_INto/from Tetradenia Riparia (Plant) Rel Props:Reference: - 284. Outgoing r'ship
FOUND_INto/from Urginea Riparia (Plant) Rel Props:Reference: - 285. Outgoing r'ship
FOUND_INto/from Ursinia Speciosa (Plant) Rel Props:Reference: - 286. Outgoing r'ship
FOUND_INto/from Vateria Macrocarpa (Plant) Rel Props:Reference: - 287. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Reference: - 288. Outgoing r'ship
FOUND_INto/from Vitis Vulpina (Plant) Rel Props:Reference: