Methyl Aristolate
PubChem CID: 160246
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| Compound Synonyms | Methyl aristolate, 35142-06-4, Aristolic acid methyl ester, CCRIS 2994, DYZ33R9ED7, methyl 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate, DTXSID00188635, 8-Methoxyphenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid methyl ester, 8-Methoxyphenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, methyl ester, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-, methyl ester, methyl 8-methoxynaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate, Methyl 6-methoxy-14,16-dioxatetracyclo(8.7.0.0,.0,)heptadeca-1(10),2(7),3,5,8,11,13(17)-heptaene-11-carboxylic acid, Methyl 6-methoxy-14,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1(10),2(7),3,5,8,11,13(17)-heptaene-11-carboxylic acid, Methyl aristolic acid, UNII-DYZ33R9ED7, CHEMBL520680, DTXCID60111126 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COC=O)cccOCOc5cc9cccc6cccc6OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCC3OCOC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccc3c(c12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBBQPQFZUZOHTO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -6.863 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.838 |
| Synonyms | aristolic acid methyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cOC |
| Compound Name | Methyl Aristolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.3 |
| 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 |
| Esol | -4.574125782608695 |
| Inchi | InChI=1S/C18H14O5/c1-20-14-5-3-4-11-10(14)6-7-12-13(18(19)21-2)8-15-17(16(11)12)23-9-22-15/h3-8H,9H2,1-2H3 |
| Smiles | COC1=CC=CC2=C1C=CC3=C2C4=C(C=C3C(=O)OC)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 Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all