10-Hydroxy-8-methoxy-6-nitrophenanthro(3,4-d)(1,3)dioxole-5-carboxylic acid
PubChem CID: 161218
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| Compound Synonyms | Aristolochic acid d, 17413-38-6, Aristolochic acid-D, Aristolochic acid Iva, aristolochic D, 10-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 10-hydroxy-8-methoxy-6-nitro-, CHEMBL604748, 10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, 10-HYDROXY-8-METHOXY-6-NITRO-2H-PHENANTHRO[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID, Aristolochicacidd, CCRIS 2995, 10-Hydroxy-8-methoxy-6-nitrophenanthro(3,4-d)(1,3)dioxole-5-carboxylic acid, Aristolochic acid-IVa, 4'-(Trifluoromethyl)acetophenone-13C6, 1261395-75-8, MLS002473315, Aristolochic acid D (Standard), SCHEMBL26801941, HY-N1465R, DTXSID40169766, CHEBI:194152, HMS2270M20, HY-N1465, BDBM50306860, 10-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid, AKOS040760135, NCGC00247571-01, AC-34512, DA-61208, MS-25601, SMR001397396, CS-0016912, NS00094697, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid,10-hydroxy-8-methoxy-6-nitro-, 110-081-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccO)ccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O |
| Heavy Atom Count | 26.0 |
| 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 | 580.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24941, n.a., O95149, P39748, O75496, Q9NUW8 |
| Iupac Name | 10-hydroxy-8-methoxy-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 | C17H11NO8 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccc3c(c12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PADIFGYTAXNCRK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.166 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.794 |
| Synonyms | aristlochic acid iva, aristolochic acid d, aristolochic acid-d |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)O, cO, cOC, c[N+](=O)[O-] |
| Compound Name | 10-Hydroxy-8-methoxy-6-nitrophenanthro(3,4-d)(1,3)dioxole-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.048 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 357.3 |
| 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 | -4.277860338461539 |
| Inchi | InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21) |
| Smiles | COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O |
| Nring | 4.0 |
| 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 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 Indica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all