Aristolochic acid IA
PubChem CID: 148297
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| Compound Synonyms | Aristolochic acid Ia, 38965-71-8, CCRIS 2578, BRN 4563308, 8-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-hydroxy-6-nitro-, CHEMBL601026, DTXSID60192258, 8-Hydroxy-6-nitrophenanthro(3,4-d)-1,3-dioxolo-5-carboxylic acid, 8-hydroxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, aristolochic acid-Ia, starbld0023278, DTXCID70114749, BDBM50306861, AKOS037514496, DB-229703, NS00094747 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24941 |
| Iupac Name | 8-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT1371 |
| Xlogp | 3.2 |
| Molecular Formula | C16H9NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGZIKBZSCRORQN-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -4.104 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.638 |
| Compound Name | Aristolochic acid IA |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2098042666666675 |
| Inchi | InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20) |
| Smiles | C1OC2=C(O1)C3=C4C=CC=C(C4=CC(=C3C(=C2)C(=O)O)[N+](=O)[O-])O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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