3-ethenyl-5,6,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
PubChem CID: 1888
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC3CCCCC3C12 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=CCC)CC=O)CCO6)C)CO)CCC6C)CCCC6C)C)))))))O))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCOC2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethenyl-5,6,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O5 |
| Scaffold Graph Node Bond Level | O=C1CCOC2CCC3CCCCC3C12 |
| Inchi Key | BEXJRVNGEWHUJR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6beta,7beta,9alpha-trihydroxy-8,13-epoxy-labd-14-en-11-one |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=O, CO, COC |
| Compound Name | 3-ethenyl-5,6,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| 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/C20H32O5/c1-7-17(4)11-12(21)20(24)18(5)10-8-9-16(2,3)14(18)13(22)15(23)19(20,6)25-17/h7,13-15,22-24H,1,8-11H2,2-6H3 |
| Smiles | CC1(CCCC2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)O)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 Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279