4-[2-[(1R,4aS,5R,7S,8aS)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 21679191
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCC1C(C)CCC2CCCCC21 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC[C@]C)C[C@@H]O)C[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1CCOC1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[2-[(1R,4aS,5R,7S,8aS)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CCC1=CCOC1=O |
| Inchi Key | KYVZZZCAIHBFLU-QKMNUUQDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | phlogantholide a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=CCOC1=O, CO |
| Compound Name | 4-[2-[(1R,4aS,5R,7S,8aS)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| 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/C20H30O4/c1-13-4-7-17-19(2,12-21)10-15(22)11-20(17,3)16(13)6-5-14-8-9-24-18(14)23/h8,15-17,21-22H,1,4-7,9-12H2,2-3H3/t15-,16-,17-,19+,20+/m1/s1 |
| Smiles | C[C@]1(C[C@H](C[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)O)CO |
| 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 Phlogacanthus Thyrsiflorus (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Phlogacanthus Thyrsiformis (Plant) Rel Props:Reference:ISBN:9788172361792