Aristolochic acid C
PubChem CID: 165274
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| Compound Synonyms | Aristolochic acid C, 4849-90-5, ARISTOLOCHICACIDC, 10-hydroxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 10-hydroxy-6-nitro-, CHEMBL603494, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 10-hydroxy-6-nitro-, Aristolochiac acid C, Aristolochic Acid IIIa, 10-HYDROXY-6-NITRO-2H-PHENANTHRO[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID, 10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 10-hydroxy-6-nitro-, 10-Hydroxy-6-nitro-phenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid, Aristolochic Acid IIIa, , Aristolochic acid-IIIa, Aristolochic acid C (Standard), HY-N1450R, DTXSID00197540, CHEBI:194151, HY-N1450, BDBM50306858, AKOS015897115, AKOS040760132, FA17984, AC-34490, AS-77006, DA-61207, CS-0016891, NS00094599, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic aicd, 10-hydroxy-6-nitro-, 10-Hydroxy-6-nitro-phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, Aristolochic acid IIIa |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | Occcccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O |
| Heavy Atom Count | 24.0 |
| 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 | 535.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24941, n.a. |
| Iupac Name | 10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1371 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H9NO7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccc3c(c12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBFGYDJKTHENDP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -4.152 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.704 |
| Synonyms | aristolochic acid c |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)O, cO, c[N+](=O)[O-] |
| Compound Name | Aristolochic acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.038 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 327.24 |
| 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 | -4.2098042666666675 |
| Inchi | InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20) |
| Smiles | C1OC2=C(O1)C3=C4C=C(C=CC4=CC(=C3C(=C2)C(=O)O)[N+](=O)[O-])O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aristolochia Tagala (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ficus Cordata (Plant) Rel Props:Source_db:npass_chem_all