aristolochic acid E
PubChem CID: 147113
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| Compound Synonyms | Aristolochic acid E, 107259-48-3, 8-hydroxy-9-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, 7-Methoxy-8-hydroxyaristolochic acid, DTXSID40147983, Phenanthro[4,3-d]-1,3-dioxole-5-carboxylicacid, 8-hydroxy-9-methoxy-6-nitro-, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-hydroxy-9-methoxy-6-nitro-, 8-hydroxy-9-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acid, DTXCID7070474, DB-229705, 8-hydroxy-9-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-9-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H11NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRCMNWRTDNPVFL-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.535 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.393 |
| Compound Name | aristolochic acid E |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.981760338461539 |
| Inchi | InChI=1S/C17H11NO8/c1-24-11-3-2-7-8(15(11)19)4-10(18(22)23)13-9(17(20)21)5-12-16(14(7)13)26-6-25-12/h2-5,19H,6H2,1H3,(H,20,21) |
| Smiles | COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients