d-Abienol
PubChem CID: 643003
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| Compound Synonyms | d-Abienol, trans-abienol, 1616-86-0, 2-Naphthalenol, decahydro-2,5,5,8a-tetramethyl-1-(3-methyl-2,4-pentadienyl)-, (1R,2R,4aS,8aS)-, Z-abienol, SCHEMBL8731628, (12Z)-labda-12,14-dien-8alphaol, Q67880120, (1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol, (1R,4aalpha)-Decahydro-2,5,5,8abeta-tetramethyl-1beta-(3-methyl-2,4-pentadienyl)-naphthalen-2alpha-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C/C=C/C[C@H][C@]C)O)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))/C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | ZAZVCYBIABTSJR-ITALKTEQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | abienol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C/C(C)=C/C, CO |
| Compound Name | d-Abienol |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17+,19-,20+/m0/s1 |
| Smiles | C/C(=C\C[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr20165-609 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1676 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001