Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11402
- Core Entity Id
- 15840
- Source Entity Count
- 1
- Preferred Name
- Aristolochicacid iva methyl ester
- Name En
- Pubchem Id
- 176931
- Smiles Canonical
- COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
- Molecular Formula
- C19H15NO8
- Molecular Weight
- 385.3280
- Inchikey
- ZBPXXSGUWSGXMY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H15NO8/c1-24-9-4-11-10(14(5-9)25-2)6-13(20(22)23)16-12(19(21)26-3)7-15-18(17(11)16)28-8-27-15/h4-7H,8H2,1-3H3
- Isomeric Smiles
- COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4337
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aristolochic acid IVa methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aristolochicacid iva methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aristolochicacid iva methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aristolochicacid iva methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17448-02-1
Role
alias
Source
HERB_v2
Preferred
No
Name
17448-02-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolochic acid IV methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid IV methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID6092318
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID6092318
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40169827
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40169827
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 8,10-dimethoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 8,10-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-dimethoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid; me ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Aristolochic acid IVa methyl ester17448-02-1Aristolochic acid IV methyl esterDTXCID6092318DTXSID40169827methyl 8,10-dimethoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylatemethyl 8,10-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate6,8-dimethoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid; me ester
Cross References
Trusted external identifiers retained for this final record.
Cas
17448-02-1
Herb
HBIN016810HBIN012124
Tcmid
1720
Tcm Id
7604
Pub Chem
176931
Tcmbank
TCMBANKIN024434TCMBANKIN000645
Etcm Ingredient
Aristolochic acid IVa methyl ester
Itcmdb Generated
ITX-INGREDIENT-4056332A3566
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H15NO8/c1-24-9-4-11-10(14(5-9)25-2)6-13(20(22)23)16-12(19(21)26-3)7-15-18(17(11)16)28-8-27-15/h4-7H,8H2,1-3H3
Mol Wt
385.3280000000002
Smiles
COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
Mol Log P
3.433700000000002
In Ch Ikey
ZBPXXSGUWSGXMY-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.291
Num Hacceptors
8
Isomeric Smiles
COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
Canonical Smiles
COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC
Herb Alias Names
Aristolochic acid IV methyl ester17448-02-1DTXSID40169827methyl 8,10-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylatemethyl 8,10-dimethoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylateDTXCID6092318
Molecular Weight
371.060
Molecular Weight
385.32
Molecular Formula
C18H13NO8
Molecular Formula
C19H15NO8
Molecular Formula
C19H15NO8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.857
Quantitative Estimate Of Drug Likeness（Qed）
0.323