Aristolochic acid
PubChem CID: 2236
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| Compound Synonyms | Aristolochic acid, Aristolochic acid A, 313-67-7, Aristolochic acid I, Tardolyt, Aristolochin, Aristolochic acid-I, Birthwort, ARISTOLOCHINE, TR 1736, Aristolochiazaeure, NSC-50413, Aristolochic acid 1, 8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, CCRIS 1544, NSC11926, EINECS 206-238-3, 3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid, NSC 11926, NSC 50413, UNII-94218WFP5T, BRN 0345159, CHEBI:2825, ARISTOLOCHIA A, 8-Methoxy-6-nitrophenanthol (3,4-d) 1,3-dioxole-5-carboxylic acid, 94218WFP5T, NSC50413, MFCD00004996, NSC-11926, 8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid, 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, CHEMBL93353, MLS002702976, Aristolochic acid I, TR 1736, DTXSID0040969, 8-Methoxy-3,4-methylendioxxy-10-nitro-1-phenanthrencarbonsaeure, 8-methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, TR-1736, 2-Naphthyl Pyrovalerone-d8 Hydrochloride, 1246815-48-4, ARISTOLOCHIC ACID (IARC), ARISTOLOCHIC ACID [IARC], C17H11NO7, 8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid, SMR001562128, SR-05000002369, ARISTOLOCHIC ACID, PLANTS CONTAINING (IARC), ARISTOLOCHIC ACID, PLANTS CONTAINING [IARC], Aristolochia, Phenanthro[3,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, 8-methoxy-6-nitrophenanthro(3,4-d)(1,3)dioxole-5-carboxylic acid, AristolochicacidA, aris-tolochic acid, 1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl-d8)pentan-1-one Hydrochloride, 1-(2-Naphthalenyl)-2-(1-pyrrolidinyl-d8)-1-pentanone-d8 Hydrochloride, Naphyrone-d8 Hydrochloride, GOQ, Aristolochic-acid-A, Spectrum_001156, SpecPlus_000448, Spectrum2_000822, Spectrum3_001114, Spectrum4_001952, Spectrum5_000729, Aristolochic acid A,(S), NCIMech_000812, Aristolochic acid I, powder, BSPBio_001440, BSPBio_002848, KBioGR_000160, KBioGR_002387, KBioSS_000160, KBioSS_001636, MLS002695974, DivK1c_006544, SCHEMBL166284, SPECTRUM1502233, SPBio_000743, ARISTOLOCHIC ACID [MI], Aristolochic acid A (Standard), DTXCID8020969, GTPL12438, HY-N0510R, KBio1_001488, KBio2_000160, KBio2_001636, KBio2_002728, KBio2_004204, KBio2_005296, KBio2_006772, KBio3_000319, KBio3_000320, KBio3_002068, Bio1_000418, Bio1_000907, Bio1_001396, Bio2_000160, Bio2_000640, HMS1361H22, HMS1791H22, HMS1989H22, HMS3402H22, ARISTOLOCHIC ACID [WHO-DD], HY-N0510, TNP00273, 8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, BDBM50306855, CCG-35796, CCG-36162, NSC787054, s9193, Mixture of Aristolochic Acid A and B, AKOS015896751, FA17982, NSC-787054, IDI1_033910, NCGC00017334-01, NCGC00017334-02, NCGC00017334-03, NCGC00017334-04, NCGC00017334-05, NCGC00017334-06, NCGC00017334-07, NCGC00095981-01, NCGC00095981-02, NCGC00095981-03, NCGC00095981-04, NCGC00095981-05, 1ST40180, AC-34489, Aristolochic acid - Mixture of I and II, BS-16911, NCI60_000460, XA167153, DB-048017, CS-0009050, NS00003942, C08469, AA-504/21001015, SR-05000002369-2, SR-05000002369-3, Q21099362, Aristolochia, European Pharmacopoeia (EP) Reference Standard, 8-Methoxy-6-nitro-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, Aristolochic acid I, European Pharmacopoeia (EP) Reference Standard, 8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid #, Phenanthro[3,4-d]-1,3-dioxole-5-carbocylic acid, 8-methoxy-6-nitro-, 206-238-3, 8-Methoxy-6-nitro-phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, Aristolochine, Aristolochia A |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O |
| Heavy Atom Count | 25.0 |
| 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 | 550.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24941, Q03164, Q16637, P10636, P51450, P00352, O97447, P15917, P08684, n.a., Q16236, Q8IUX4, O75496, O94925, P43220, Q13526, O42275, P81908, Q9NUW8, Q9NPD5, Q9Y6L6, Q03431 |
| Iupac Name | 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 | NPT93, NPT51, NPT94, NPT109 |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H11NO7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccc3c(c12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBFQZRXNYIEMAW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.168 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.048 |
| Synonyms | aristolochic acid, aristolochic acid a, aristolochic acid i, aristolochic-acid-i, aristolochin, aristolochine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)O, cOC, c[N+](=O)[O-] |
| Compound Name | Aristolochic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.054 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.054 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 341.27 |
| 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 | -5.095555399999999 |
| Inchi | InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) |
| Smiles | COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=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 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 Bracteolata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481; ISBN:9788172362089; ISBN:9788172363130 - 4. Outgoing r'ship
FOUND_INto/from Aristolochia Constricta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aristolochia Fangchi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aristolochia Fontanesii (Plant) Rel Props:Reference:ISBN:9788185042053 - 9. Outgoing r'ship
FOUND_INto/from Aristolochia Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Aristolochia Kaempferi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Aristolochia Littoralis (Plant) Rel Props:Reference:ISBN:9788172360481 - 13. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Aristolochia Moupinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Aristolochia Reticulata (Plant) Rel Props:Reference:ISBN:9788185042053 - 16. Outgoing r'ship
FOUND_INto/from Aristolochia Rotunda (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Aristolochia Serpentaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 18. Outgoing r'ship
FOUND_INto/from Aristolochia Tagala (Plant) Rel Props:Reference:ISBN:9788185042114 - 19. Outgoing r'ship
FOUND_INto/from Aristolochia Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Asarum Canadense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Asarum Europaeum (Plant) Rel Props:Reference:ISBN:9780387706375 - 22. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Cocculus Orbiculatus (Plant) Rel Props:Reference:ISBN:9788172362133 - 25. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Source_db:npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Ficus Cordata (Plant) Rel Props:Source_db:npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12490231 - 31. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13111902