2,10a-Dihydro-8,10a-dihydroxy-3,11-dimethyl-1H-cyclopent(b)anthracene-5,10-dione
PubChem CID: 127683
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| Compound Synonyms | 149471-08-9, 4a,7-dihydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione, 2,10a-Dihydro-8,10a-dihydroxy-3,11-dimethyl-1H-cyclopent(b)anthracene-5,10-dione, Kigelinol, 1H-Cyclopent(b)anthracen-5,10-dione, 2,10a-dihydro-8,10a-dihydroxy-3,11-dimethyl-, 2,10a-Dihydro-8,10a-dihydroxy-3,11-dimethyl-1H-cyclopent(b)anthracene- 5,10-dione, CHEMBL485983, DTXSID30933655, AKOS040746957, 2,10a-Dihydro-8,10a-dihydroxy-3,11-dimethyl-1H-cyclopent(b)anthracen-5,10-dione, 1H-Cyclopent(b)anthracene-5,10-dione, 2,10a-dihydro-8,10a-dihydroxy-3,11-dimethyl-, 8,10a-Dihydroxy-3,11-dimethyl-2,10a-dihydro-1H-cyclopenta[b]anthracene-5,10-dione |
|---|---|
| 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 | CC1C2CCCCC2C(C)C2CC3CCCC3CC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | Occcccc6)C=O)CC=CC=CCCC5=C9C)))))C))))C6=O)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC3CCCC3CC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a,7-dihydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16O4 |
| Scaffold Graph Node Bond Level | O=C1C2=CC3=CCCC3=CC2C(=O)c2ccccc21 |
| Inchi Key | KPVZBJKXSXYQCW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | kigelinol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)C1=CC2=C(C)CCC2=C(C)C1, cC(C)=O, cO |
| Compound Name | 2,10a-Dihydro-8,10a-dihydroxy-3,11-dimethyl-1H-cyclopent(b)anthracene-5,10-dione |
| Exact Mass | 308.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.3 |
| 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/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)13-6-4-11(20)7-15(13)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3 |
| Smiles | CC1=C2C=C3C(=O)C4=C(C=C(C=C4)O)C(=O)C3(C(=C2CC1)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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