12,13-Dimethoxypodocarpa-8(14),9(11),12-triene-3,7-dione
PubChem CID: 189660
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| Compound Synonyms | 119269-83-9, Nimosone, 12,13-dimethoxypodocarpa-8(14),9(11),12-triene-3,7-dione, DTXSID00922915, 2,9(1H,3H)-Phenanthrenedione, 4,4a,10,10a-tetrahydro-6,7-dimethoxy-1,1,4a-trimethyl-, (4aS-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(C)C1CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | COcccccc6OC))))C=O)C[C@@H][C@]6C)CCC=O)C6C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(O)C1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aR)-6,7-dimethoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2c3ccccc3C(=O)CC2C1 |
| Inchi Key | AADVXNOKRRUFBA-QFBILLFUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nimosone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cC(C)=O, cOC |
| Compound Name | 12,13-Dimethoxypodocarpa-8(14),9(11),12-triene-3,7-dione |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| 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/C19H24O4/c1-18(2)16-10-13(20)11-8-14(22-4)15(23-5)9-12(11)19(16,3)7-6-17(18)21/h8-9,16H,6-7,10H2,1-5H3/t16-,19+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC(=O)C3=CC(=C(C=C23)OC)OC)(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