Aristolochic Acid Iv
PubChem CID: 167493
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| Compound Synonyms | Aristolochic acid IV, 15918-62-4, O-Methylaristolochic acid D, 6-Methoxyaristolochic acid D, BRN 1332635, Aristolochic acid IV(sub a) methyl ether, 8,10-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, CHEMBL465004, 2,3-Methylenedioxy-5,7-dimethoxy-10-nitrophenanthroic acid, DTXSID30166603, 8,10-Dimethoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8,10-dimethoxy-6-nitro-, 8,10-Dimethoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8,10-dimethoxy-6-nitro-, Aristolochate IV, 8,10-dimethoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acid, 8,10-dimethoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, DTXCID2089094, L28X6WY776, BDBM50306857, NS00094664, 6-Nitro-8,10-dimethoxy-phenanthro[3,4-d]-1,3-dioxol-5-carbonsaure |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccOC))ccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCC3OCOC3C12 |
| Classyfire Subclass | Aristolochic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24941 |
| Iupac Name | 8,10-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H13NO8 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccc3c(c12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYBINMVKWZEICQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | 0.685 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.135 |
| Synonyms | aristolochic acid iv, aristolochic acid iv methylether |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)O, cOC, c[N+](=O)[O-] |
| Compound Name | Aristolochic Acid Iv |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 371.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.064 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 371.3 |
| 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 | -4.195869903703704 |
| Inchi | InChI=1S/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21) |
| Smiles | COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Fontanesii (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9788172363130