10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one
PubChem CID: 438692
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| Compound Synonyms | NSC658573, Ararobinol, CHEMBL1981253, NSC-658573, 10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one, NCI60_020619, [9,9'-Bianthracene]-10,10'(9H,9'H)-dione, 4,4',5,5'-tetrahydroxy-2,2'-dimethyl- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | CcccO)ccc6)CCcccccc6C=O)cc%10ccC)cc6O)))))))))O)))))))ccC6=O))cO)ccc6 |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 |
| Inchi Key | IXXWTERKUADIKZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ararobinol |
| Esol Class | Poorly soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | 10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one |
| Exact Mass | 478.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.5 |
| Gi Absorption | False |
| 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/C30H22O6/c1-13-9-17-23(15-5-3-7-19(31)25(15)29(35)27(17)21(33)11-13)24-16-6-4-8-20(32)26(16)30(36)28-18(24)10-14(2)12-22(28)34/h3-12,23-24,31-34H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C)C=CC=C3O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Vataireopsis Araroba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279