Aristolic Acid
PubChem CID: 119465
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| Compound Synonyms | Aristolic acid, 35142-05-3, CCRIS 1546, UNII-0KM5VL3A48, BRN 5979107, 0KM5VL3A48, 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, 8-Methoxyphenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-, 8-methoxynaphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acid, 6-Methoxy-14,16-dioxatetracyclo(8.7.0.0,.0,)heptadeca-1(10),2(7),3,5,8,11,13(17)-heptaene-11-carboxylate, 6-Methoxy-14,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1(10),2(7),3,5,8,11,13(17)-heptaene-11-carboxylate, 8-methoxyphenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, CHEMBL486801, SCHEMBL9871957, DTXSID20956590, WNMKOPJJPJHXJX-UHFFFAOYSA-N, 1-carboxy-3,4-methylenedioxy-8-methoxyphenanthrene, Q27236906, 8-Methoxy-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, 8-Methoxy-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COcccccc6cccc6cOCOc5cc9C=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCC3OCOC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccc3c(c12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNMKOPJJPJHXJX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.981 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.194 |
| Synonyms | aristolic acid |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)O, cOC |
| Compound Name | Aristolic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 296.27 |
| 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 |
| Esol | -4.36573269090909 |
| Inchi | InChI=1S/C17H12O5/c1-20-13-4-2-3-10-9(13)5-6-11-12(17(18)19)7-14-16(15(10)11)22-8-21-14/h2-7H,8H2,1H3,(H,18,19) |
| Smiles | COC1=CC=CC2=C1C=CC3=C2C4=C(C=C3C(=O)O)OCO4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cocculus Orbiculatus (Plant) Rel Props:Reference:ISBN:9788172362133