Aristolochic Acids
PubChem CID: 56841539
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| Compound Synonyms | CCRIS 52, 67123-64-2, DTXSID70217421, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, 6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylate (2:1), Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 6-nitro-, bis(8-methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylate), 6-Nitrophenanthro, Birthwort /Aristolochic Acid I/, HSDB 7179, DTXCID70139912, Aristolochin /Aristolochic Acid I/, Aristolochine /Aristolochic Acid I/, Aristinic Acid /Aristolochic Acid I/, NSC-50413 /Aristolochic Acid I/, Aristolochia Yellow /Aristolochic Acid I/, Aristolochic Acid A /Aristolochic Acid I/, Aristolochic acid-I /Aristolochic Acid I/, Aristolochic Acid B /Aristolochic Acid II/, DS-002656, Isoaristolochic Acid /Aristolochic Acid I/, 3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid /Aristolochic Acid II/, 3,4-methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid /Aristolochic Acid I/, 8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid /Aristolochic Acid I/, 8-Methoxy-6-nitrophenanthol-(3,4-d)-1,3-dioxole-5-carboxylic acid /Aristolochic Acid I/, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-,6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylate (2:1)OTHER CA INDEX NAMES:Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 6-nitro-,bis(8-methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylate) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 323.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | [O-][N+]=O)cccccccc6cc%10cccc6OCO5))))))C=O)O.COcccccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O.COcccccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O |
| Heavy Atom Count | 73.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Classyfire Subclass | Aristolochic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H31N3O20 |
| Inchi Key | FGGYSLIDOXIJNP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | aristolochic acids |
| Esol Class | Insoluble |
| Functional Groups | c1cOCO1, cC(=O)O, cOC, c[N+](=O)[O-] |
| Compound Name | Aristolochic Acids |
| Exact Mass | 993.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 993.15 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 993.8 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/2C17H11NO7.C16H9NO6/c2*1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13, 18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h2*2-6H,7H2,1H3,(H,19,20), 1-6H,7H2,(H,18,19) |
| Smiles | COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O.COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O.C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9780387706375