1-Hydroxy-2-carboxy-3-methoxyanthraquinone
PubChem CID: 129670276
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| Compound Synonyms | SCHEMBL23199041, 1-hydroxy-2-carboxy-3-methoxyanthraquinone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| 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)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-3-methoxy-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVXSWOYLOUBWNW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.28 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.801 |
| Synonyms | 1-hydroxy-2-carboxy-3-methoxy anthraquinone, 1-hydroxy-2-carboxy-3-methoxyanthraquinone |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(c)=O, cO, cOC |
| Compound Name | 1-Hydroxy-2-carboxy-3-methoxyanthraquinone |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.567336763636364 |
| Inchi | InChI=1S/C16H10O6/c1-22-10-6-9-11(15(19)12(10)16(20)21)14(18)8-5-3-2-4-7(8)13(9)17/h2-6,19H,1H3,(H,20,21) |
| Smiles | COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)C(=O)O |
| Nring | 3.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all