Aristolochic acid II
PubChem CID: 108168
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| Compound Synonyms | Aristolochic acid B, Aristolochic acid II, 475-80-9, CCRIS 6497, UNII-BB72D5PU2Y, EINECS 207-499-6, BB72D5PU2Y, BRN 0329754, CHEMBL602280, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 6-nitro-, DTXSID00197166, 5-19-07-00425 (Beilstein Handbook Reference), 6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, 3,4-(Methylenedioxy)-10-nitrophenanthrene-1-carboxylic Acid, 6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid, AristolochicacidB, 6-Nitro-phenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid, Aristolochic Acid II, 3,4-(Methylenedioxy)-10-nitrophenanthrene-1-carboxylic Acid, , MFCD01708574, SCHEMBL571697, 6-nitrophenanthro(3,4-d)-3-dioxole-5-carboxylic acid, Aristolochic acid B (Standard), HY-N0511R, 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, DTXCID10119657, CHEBI:194149, MEEXETVZNQYRSP-UHFFFAOYSA-N, HY-N0511, Aristolochic acid II , HPLC Grade, BDBM50306854, AKOS015889601, Aristolochic acid B, >=97% (HPLC), 1ST40181, AC-34517, AS-78438, DA-71030, CS-0009051, NS00031707, Q2548975, 6-nitro-phenanthro-[3,4-d]-1,3-dioxole-5-carboxylic acid, 6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, 207-499-6, GOR |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | [O-][N+]=O)cccccccc6cc%10cccc6OCO5))))))C=O)O |
| Heavy Atom Count | 23.0 |
| 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 | 505.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24941 |
| Iupac Name | 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Phenanthrenes and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Superclass | Benzenoids |
| Subclass | Aristolochic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H9NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccc3c(c12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEEXETVZNQYRSP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -4.005 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.941 |
| Synonyms | Aristolochate b, Aristolochate II, Aristolochic acid b, 6-Nitrophenanthro(3,4-D)-3-dioxole-5-carboxylic acid, 9-Nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene-11-carboxylate, 9-Nitro-14,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene-11-carboxylate, aristolochic acid ii |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)O, c[N+](=O)[O-] |
| Compound Name | Aristolochic acid II |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.043 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 311.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.024028982608696 |
| Inchi | InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19) |
| Smiles | C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aristolochic acids and derivatives |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aristolochia Fontanesii (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Aristolochia Rotunda (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all