Aristolochic acid I methyl ester

PubChem CID: 96709

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Compound Synonyms	Aristolochic acid I methyl ester, Methyl aristolochate, 1169-60-4, Aristolochic acid A methyl ester, aristolochic acid-I, methyl ester, methyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate, VQL974W6E6, NSC-87404, Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, methyl ester, Aristolochic acid, methyl ester, CCRIS 2993, NSC 87404, BRN 0347502, METHYL 8-METHOXY-6-NITRONAPHTHO(2,1-G)(1,3)BENZODIOXOLE-5-CARBOXYLATE, UNII-VQL974W6E6, CHEMBL1684823, Aristolochic Acid-I Methyl Ester, DTXSID30151574, NSC87404, Phenanthro[3,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, methyl ester
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	99.8
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CCC1CCC3CCCC3C12
Np Classifier Class	Aporphine alkaloids
Deep Smiles	COC=O)cccOCOc5cc9cccc6cccc6OC)))))))))[N+]=O)[O-]
Heavy Atom Count	26.0
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	564.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	n.a.
Iupac Name	methyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	3.9
Gsk 4 400 Rule	True
Molecular Formula	C18H13NO7
Scaffold Graph Node Bond Level	c1ccc2c(c1)ccc1ccc3c(c12)OCO3
Prediction Swissadme	0.0
Inchi Key	RZUABJWVTLHGHJ-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.1666666666666666
Logs	-7.11
Rotatable Bond Count	3.0
Logd	3.325
Synonyms	methyl aristolochate, methylaristolochate
Esol Class	Moderately soluble
Functional Groups	c1cOCO1, cC(=O)OC, cOC, c[N+](=O)[O-]
Compound Name	Aristolochic acid I methyl ester
Prediction Hob Swissadme	0.0
Exact Mass	355.069
Formal Charge	0.0
Monoisotopic Mass	355.069
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	355.3
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	-4.628033938461538
Inchi	InChI=1S/C18H13NO7/c1-23-13-5-3-4-9-10(13)6-12(19(21)22)15-11(18(20)24-2)7-14-17(16(9)15)26-8-25-14/h3-7H,8H2,1-2H3
Smiles	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
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_IN to/from Aristolochia Arcuata (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Aristolochia Bracteolata (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Aristolochia Chamissonis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Aristolochia Clematitis (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Aristolochia Constricta (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Aristolochia Contorta (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Aristolochia Debilis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Aristolochia Elegans (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Aristolochia Fangchi (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Aristolochia Fontanesii (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Aristolochia Grandiflora (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Aristolochia Heterophylla (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9789327275590
14. Outgoing r'ship FOUND_IN to/from Aristolochia Kaempferi (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Aristolochia Labiata (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Aristolochia Littoralis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Aristolochia Longa (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
19. Outgoing r'ship FOUND_IN to/from Aristolochia Maxima (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Aristolochia Mollissima (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Aristolochia Moupinensis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Aristolochia Reticulata (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Aristolochia Ringens (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Aristolochia Rotunda (Plant) Rel Props:Source_db:npass_chem_all
25. Outgoing r'ship FOUND_IN to/from Aristolochia Saccata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Aristolochia Serpentaria (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Aristolochia Sipho (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Aristolochia Tagala (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Aristolochia Triangularis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Aristolochia Tuberosa (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Aristolochia Urghiana (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Aristolochia Zollingeriana (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Balanophora Polyandra (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Banophora Polyandra (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Bistorta Manshuriensis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Boerhaavia Verticillata (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Boesenbergia Rotunda (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Cinchona Hybrida (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Dicliptera Verticillata (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Dodonaea Polyandra (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Dysophylla Auricularia (Plant) Rel Props:Reference:
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43. Outgoing r'ship FOUND_IN to/from Eucalyptus Hybrida (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Euptelea Polyandra (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Fritillaria Verticillata (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Haplanthodes Verticillata (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Haplanthus Verticillata (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Hedyotis Verticillata (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Hydrilla Verticillata (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Hyptis Verticillata (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Ilex Rotunda (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Kaempferia Rotunda (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Lavandula Bipinnata (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Lavandula Carnosa (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Lavandula Dentata (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Lavandula Gibsonii (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Lavandula Intermedia (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Lavandula Officinalis (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Lavandula Pedunculata (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Lavandula Stoechas (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Lavandula Vera (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Litsea Verticillata (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Malva Verticillata (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Megacarpaea Polyandra (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Minthostachys Verticillata (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Oldenlandia Verticillata (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Rauvolfia Verticillata (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Setaria Verticillata (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Spermacoce Verticillata (Plant) Rel Props:Reference:

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Aristolochic acid I methyl ester

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Phytochemical Properties

Associated Connections 70

Plant Connections 70