Abietane
PubChem CID: 6857485
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| Compound Synonyms | abietane, 19407-12-6, (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene, (4aR,4balpha,7alpha,8abeta,10aalpha)-Tetradecahydro-1,1,4a-trimethyl-7-(1-methylethyl)phenanthrene, (-)-Abietane, CHEMBL5394544, CHEBI:35673, DTXSID90425889, STIVVCHBLMGYSL-ZYNAIFEFSA-N, Q3603698 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CC[C@H]CC[C@H][C@H]C6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CCCCC12 |
| Inchi Key | STIVVCHBLMGYSL-ZYNAIFEFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | abietane |
| Esol Class | Poorly soluble |
| Compound Name | Abietane |
| Exact Mass | 276.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.282 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 276.5 |
| 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 |
| Inchi | InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1 |
| Smiles | CC(C)[C@H]1CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12624814