(4aS)-5,6,8-trihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,9-dione
PubChem CID: 21768212
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C)C3CCCCC3C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | C=CCccO)cO)ccc6O))C=O)C=C[C@]6C)CC=O)C=C6C))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC(O)C3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aS)-5,6,8-trihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC(=O)c3ccccc3C2C1 |
| Inchi Key | HNCCCXNPDZSUOK-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | plectrinon b |
| Esol Class | Soluble |
| Functional Groups | C=CC, cC(=O)C=C1CCC(=O)C(C)=C1C, cO |
| Compound Name | (4aS)-5,6,8-trihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,9-dione |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| 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/C20H20O5/c1-5-6-11-17(23)15-13(21)7-12-9(2)10(3)14(22)8-20(12,4)16(15)19(25)18(11)24/h5,7,23-25H,1,6,8H2,2-4H3/t20-/m0/s1 |
| Smiles | CC1=C(C2=CC(=O)C3=C([C@]2(CC1=O)C)C(=C(C(=C3O)CC=C)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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