9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol(3,4-D)(1,3)Dioxole-5-Carboxylic Acid
PubChem CID: 1941
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| Compound Synonyms | 9-hydroxy aristolochic acid, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 9-hydroxy-8-methoxy-6-nitro-, 7-hydroxy aristolochic acid A, 7-hydroxy aristolochic A, 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID, CHEMBL600828, 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol(3,4-D)(1,3)Dioxole-5-Carboxylic Acid, 1fv0, 9-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, SCHEMBL4557492, HY-N2012, BDBM50306859, AKOS040760104, DB02636, SMP2_000254, AC-35138, AS-78762, PD007801, CS-0018332, NS00069148, Q27093597, 9-hydroxy-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, 9-hydroxy-8-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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24941 |
| Iupac Name | 9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT1371 |
| Xlogp | 3.2 |
| Molecular Formula | C17H11NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCLGCTLOEZZSLA-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.173 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.777 |
| Compound Name | 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol(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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.271610738461539 |
| Inchi | InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21) |
| Smiles | COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=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