Aristolamide
PubChem CID: 53320351
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| Compound Synonyms | Aristolamide, 8-methoxynaphtho(2,1-g)(1,3)benzodioxole-5-carboxamide, 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxamide, CHEMBL1684821 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.8 |
| 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)N |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCC3OCOC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H13NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccc3c(c12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRICUAQTIAJGKC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -6.231 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.142 |
| Synonyms | aristolamide, aristoloamide |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cC(N)=O, cOC |
| Compound Name | Aristolamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.29 |
| 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 | -4.41633189090909 |
| Inchi | InChI=1S/C17H13NO4/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,(H2,18,19) |
| Smiles | COC1=CC=CC2=C1C=CC3=C2C4=C(C=C3C(=O)N)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:Reference:ISBN:9789327275590 - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all