(3R,4aR,6aS,10R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-ol
PubChem CID: 102283535
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Labdane diterpenoids, Norlabdane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)[C@H]O)CCC6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1OCCCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4aR,6aS,10R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1OCCCC12 |
| Inchi Key | UYLPLVBAMRCOAY-XLQBFBSWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1β-hydroxymanoyl oxide |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, COC |
| Compound Name | (3R,4aR,6aS,10R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-10-ol |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O2/c1-7-18(4)12-8-15-19(5,22-18)13-9-14-17(2,3)11-10-16(21)20(14,15)6/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15-,16+,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@](O1)(CC[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700085