1,3-Dimethoxy-2-carboxy-anthraquinone
PubChem CID: 129670266
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| Compound Synonyms | SCHEMBL23198954, 1,3-dimethoxy-2-carboxy-anthraquinone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccC=O)cccccc6C=O)c%10cc%14C=O)O)))OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dimethoxy-9,10-dioxoanthracene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | AMASNOYUTARFHX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,3- dimethoxy-2-carboxyanthraquinone |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(c)=O, cOC |
| Compound Name | 1,3-Dimethoxy-2-carboxy-anthraquinone |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| 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/C17H12O6/c1-22-11-7-10-12(16(23-2)13(11)17(20)21)15(19)9-6-4-3-5-8(9)14(10)18/h3-7H,1-2H3,(H,20,21) |
| Smiles | COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)OC)C(=O)O |
| 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 Rubia Cordifolia (Plant) Rel Props:Reference:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9