12-Hydroxy-13-methylpodocarpa-8,11,13-triene-3,7-dione
PubChem CID: 189403
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 116425-92-4, Nimbinone, 12-hydroxy-13-methylpodocarpa-8,11,13-triene-3,7-dione, DTXSID10922067, 2,9(1H,3H)-Phenanthrenedione, 4,4a,10,10a-tetrahydro-6-hydroxy-1,1,4a,7-tetramethyl-, (4aS-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(C)C1CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | O=CCC[C@][C@H]C6C)C))CC=O)cc6ccO)cc6)C)))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(O)C1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2c3ccccc3C(=O)CC2C1 |
| Inchi Key | MMQUEGKYQBCKLZ-MAUKXSAKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | nimbinone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cC(C)=O, cO |
| Compound Name | 12-Hydroxy-13-methylpodocarpa-8,11,13-triene-3,7-dione |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-8,15,19H,5-6,9H2,1-4H3/t15-,18+/m0/s1 |
| Smiles | CC1=CC2=C(C=C1O)[C@]3(CCC(=O)C([C@@H]3CC2=O)(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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788185042145