ITCMDBv1
IngredientID 11401

Aristolochicacid i methyl ester

C18H13NO7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11401
Core Entity Id
15839
Source Entity Count
1
Preferred Name
Aristolochicacid i methyl ester
Name En
Pubchem Id
96709
Smiles Canonical
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
Molecular Formula
C18H13NO7
Molecular Weight
355.3020
Inchikey
RZUABJWVTLHGHJ-UHFFFAOYSA-N
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
Isomeric Smiles
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
Cas Id
Ob Score
Mol Logp
3.4251
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.3070
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Aristolochic acid I methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aristolochicacid i methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aristolochicacid i methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aristolochicacid i methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1169-60-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1169-60-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid A methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolochic acid A methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid I methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl aristolochate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl aristolochate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-87404
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-87404
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
VQL974W6E6
Role
alias
Source
itcmdb_public
Preferred
No
Name
VQL974W6E6
Role
alias
Source
HERB_v2
Preferred
No
Name
aristolochic acid-I, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Aristolochic acid I methyl ester1169-60-4Aristolochic acid A methyl esterAristolochic acid, methyl esterMethyl aristolochateNSC-87404Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, methyl esterVQL974W6E6aristolochic acid-I, methyl estermethyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016808
Npass
NPC38961
Tcmid
1718
Pub Chem
96709
Tcmbank
TCMBANKIN007853
Etcm Ingredient
Aristolochic acid I methyl ester
Itcmdb Generated
ITX-INGREDIENT-E8B11B6F8473

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
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
Mol Wt
355.3020000000001
Smiles
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
Mol Log P
3.425100000000002
In Ch Ikey
RZUABJWVTLHGHJ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.307
Num Hacceptors
7
Isomeric Smiles
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
Canonical Smiles
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
Herb Alias Names
Aristolochic acid I methyl esterMethyl aristolochate1169-60-4Aristolochic acid A methyl esteraristolochic acid-I, methyl estermethyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylateVQL974W6E6NSC-87404Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, methyl esterAristolochic acid, methyl ester
Molecular Weight
355.070
Molecular Weight
355.3 g/mol
Molecular Formula
C18H13NO7
Molecular Formula
C18H13NO7
Molecular Formula
C18H13NO7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.640
Quantitative Estimate Of Drug Likeness（Qed）
0.307