(4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione
PubChem CID: 2751747
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| Compound Synonyms | AKOS004901343, 50657-18-6, DB-258232, (S)-4,4a-dihydro-5,8-dihydroxy-1,2,4a-trimethyl-7-(2-propenyl)-3,6-phenanthrenedione |
|---|---|
| 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 | CC1CCC2CCC3CCC(C)CC3C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | C=CCC=CO)C=CC=C[C@]C6=CC%10=O))O)))C)CC=O)C=C6C))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCC(O)CC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC=C3C=CC(=O)CC3C2=C1 |
| Inchi Key | FNEVHOUTQVOENX-FQEVSTJZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | coleon f |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC1=C(C)C2=CC=C3C(O)=C(C)C(=O)C(O)=C3C2CC1=O |
| Compound Name | (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O4/c1-5-6-13-17(22)12-7-8-14-10(2)11(3)15(21)9-20(14,4)16(12)19(24)18(13)23/h5,7-8,22,24H,1,6,9H2,2-4H3/t20-/m0/s1 |
| Smiles | CC1=C(C2=CC=C3C(=C(C(=O)C(=C3O)CC=C)O)[C@]2(CC1=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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