Pimarane
PubChem CID: 9548698
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| Compound Synonyms | pimarane, CHEBI:36547, 3beta-hydroxy-19-O-acetyl-pimara-8(9),15-dien-7-one, (2R,4aS,4bR,8aS,10aS)-2-ethyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene, Q27116878 |
|---|---|
| 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 | Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids |
| Deep Smiles | CC[C@]C)CC[C@H][C@H]C6)CC[C@@H][C@]6C)CCCC6C)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 | 368.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4aS,4bR,8aS,10aS)-2-ethyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CCCCC12 |
| Inchi Key | GZHFBZCDMVGRTI-HROONELDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pimarane resin acid |
| Esol Class | Poorly soluble |
| Compound Name | Pimarane |
| 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/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1 |
| Smiles | CC[C@@]1(CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCCC3(C)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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788171360536