(4aS,10aR)-6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
PubChem CID: 101529197
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(C)C1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids, Podocarpane diterpenoids |
| Deep Smiles | OCCcccC=O)C[C@@H][C@]c6cc%10O))))C)CCC=O)C6C)C))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(O)C1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aR)-6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2c3ccccc3C(=O)CC2C1 |
| Inchi Key | WIKUREAQNLQTSC-KCBBYMOVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | margocinin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, cC(C)=O, cO |
| Compound Name | (4aS,10aR)-6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O4/c1-11(10-21)12-7-13-14(8-15(12)22)20(4)6-5-18(24)19(2,3)17(20)9-16(13)23/h7-8,11,17,21-22H,5-6,9-10H2,1-4H3/t11?,17-,20+/m0/s1 |
| Smiles | CC(CO)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O |
| 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:9788172362089; ISBN:9788185042145