(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-one
PubChem CID: 101306716
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@]C)O[C@]C)CC[C@@H][C@][C@H]6CC%10=O))))C)CCCC6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1COC2CCC3CCCCC3C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O2 |
| Scaffold Graph Node Bond Level | O=C1COC2CCC3CCCCC3C2C1 |
| Inchi Key | YCXYYSOMBUICDN-SBCNTATESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | coleonone |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=O, COC |
| Compound Name | (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-one |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Gi Absorption | True |
| 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/C20H32O2/c1-7-19(5)16(21)13-15-18(4)11-8-10-17(2,3)14(18)9-12-20(15,6)22-19/h7,14-15H,1,8-13H2,2-6H3/t14-,15+,18-,19-,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)[C@](O3)(C)C=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 Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788172361792