[(3R,4aR,5R,6S,6aS,10aS,10bS)-3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate
PubChem CID: 101316906
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC3CCCCC3C12 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@H]O)[C@H][C@@H][C@]6C)CCCC6C)C)))))))OC=O)C))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCOC2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,4aR,5R,6S,6aS,10aS,10bS)-3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H34O6 |
| Scaffold Graph Node Bond Level | O=C1CCOC2CCC3CCCCC3C12 |
| Inchi Key | VVOQCPSYSVFQOJ-GBVSWGERSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | coleonol f |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)OC, CC(C)=O, CO, COC |
| Compound Name | [(3R,4aR,5R,6S,6aS,10aS,10bS)-3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(27-13(2)23)17(25)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17+,19-,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2[C@](CCCC2(C)C)([C@]3(C(=O)C[C@](O[C@@]3([C@@H]1O)C)(C)C=C)O)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; ISBN:9788185042114