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
- 11399
- Core Entity Id
- 15837
- Source Entity Count
- 1
- Preferred Name
- Aristolochicacid ii methyl ester
- Name En
- Pubchem Id
- 85790593
- Smiles Canonical
- COC(=O)C1=CC2=C(C3=C1C(=CC4=CC=CC=C43)[N+](=O)[O-])OCO2
- Molecular Formula
- C17H11NO6
- Molecular Weight
- 325.2760
- Inchikey
- RBGIJIJFPKZIDT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H11NO6/c1-22-17(19)11-7-13-16(24-8-23-13)15-10-5-3-2-4-9(10)6-12(14(11)15)18(20)21/h2-7H,8H2,1H3
- Isomeric Smiles
- COC(=O)C1=CC2=C(C3=C1C(=CC4=CC=CC=C43)[N+](=O)[O-])OCO2
- Cas Id
- Ob Score
- Mol Logp
- 3.4165
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aristolochic acid II methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aristolochicacid ii methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aristolochicacid ii methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aristolochicacid ii methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Aristolochic acid II methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016807
Npass
NPC57705
Tcmid
1717
Pub Chem
85790593
Tcmbank
TCMBANKIN002484
Etcm Ingredient
Aristolochic acid II methyl ester
Itcmdb Generated
ITX-INGREDIENT-3C6D41676BAE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H11NO6/c1-22-17(19)11-7-13-16(24-8-23-13)15-10-5-3-2-4-9(10)6-12(14(11)15)18(20)21/h2-7H,8H2,1H3
Mol Wt
325.2760000000001
Smiles
COC(=O)C1=CC2=C(C3=C1C(=CC4=CC=CC=C43)[N+](=O)[O-])OCO2
Mol Log P
3.416500000000004
In Ch Ikey
RBGIJIJFPKZIDT-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.31
Num Hacceptors
6
Isomeric Smiles
COC(=O)C1=CC2=C(C3=C1C(=CC4=CC=CC=C43)[N+](=O)[O-])OCO2
Canonical Smiles
COC(=O)C1=CC2=C(C3=C1C(=CC4=CC=CC=C43)[N+](=O)[O-])OCO2
Molecular Weight
325.060
Molecular Weight
325.27 g/mol
Molecular Formula
C17H11NO6
Molecular Formula
C17H11NO6
Molecular Formula
C17H11NO6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.809
Quantitative Estimate Of Drug Likeness（Qed）
0.310