3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid
PubChem CID: 14379528
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| Compound Synonyms | 3,8-dihydroxy-1-methylanthraquinone-2-carboxylic acid, 69119-31-9, 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid, 2-Anthracenecarboxylic acid, 9,10-dihydro-3,8-dihydroxy-1-methyl-9,10-dioxo-, 3,8-dihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, 9,10-Dihydro-3,8-dihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9CI, CHEMBL235387, DMAC-3,8, SCHEMBL5142787, CHEBI:174833, DTXSID401214929, UCA11931, AKOS040734504, 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylate, 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic a, 3,8-Dihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| 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 | O=Ccccccc6C=O)cc%10ccO)cc6C))C=O)O)))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Anthracenes |
| Description | Constituent of Crocus sativus (saffron). 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid is found in saffron. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Anthracenecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | MHABMANUFPZXEB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 9,10-Dihydro-3,8-dihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9CI, 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylate, 9,10-dihydro-3,8-Dihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9ci, 3,8-Dihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate, 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid, DMAC-3,8, 3,8-Dihydroxymethylanthraquinone carboxylic acid, 3,8-dihydroxy-1-methylanthraquinone-2-carboxylic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)O, cC(c)=O, cO |
| Compound Name | 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H10O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h2-5,17-18H,1H3,(H,21,22) |
| Smiles | CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anthracenecarboxylic acids |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all