1,4-Dihydroxy-6,7-dimethoxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
PubChem CID: 53438729
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| Compound Synonyms | DTXSID00701469, 36441-34-6, 1,4-Dihydroxy-6,7-dimethoxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, SCHEMBL23199069, DTXCID70652217, DB-264223, 1,4-dihydroxy-6,7-dimethoxy-3-methylanthraquinone-2-carboxylic acid, 9,10-Dihydro-1,4-dihydroxy-6,7-dimethoxy-3-methyl-9,10-dioxo-2-anthracenecarboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccccc6OC))))C=O)ccC6=O))cO)ccc6O))C))C=O)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dihydroxy-6,7-dimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O8 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | YPTILGBPXYYBCV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | fistulic acid |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)O, cC(c)=O, cO, cOC |
| Compound Name | 1,4-Dihydroxy-6,7-dimethoxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H14O8/c1-6-11(18(23)24)17(22)13-12(14(6)19)15(20)7-4-9(25-2)10(26-3)5-8(7)16(13)21/h4-5,19,22H,1-3H3,(H,23,24) |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C3=CC(=C(C=C3C2=O)OC)OC)O)C(=O)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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