(13S)-vitexifolin A
PubChem CID: 636732
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| Compound Synonyms | (13S)-vitexifolin A, (3S)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol, 13S-vitexifolin A, CHEBI:76954, Q27146471, (3S)-3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C20H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CECREIRZLPLYDM-PIKOESSRSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.41 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.697 |
| Compound Name | (13S)-vitexifolin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9806441999999995 |
| Inchi | InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients