Aframodial
PubChem CID: 21668974
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| Compound Synonyms | Aframodial, (8S,E)-8,20-Epoxylabd-12-ene-15,16-dial, CHEMBL463904, DTXSID501318380, 71641-23-1, (2E)-2-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial |
|---|---|
| Topological Polar Surface Area | 46.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2E)-2-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAWCPGMKVKTLKI-NOFOYWHNSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.55 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.29 |
| Compound Name | Aframodial |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7587333999999997 |
| Inchi | InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16-,17+,19-,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C(\CC=O)/C=O)CO3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients