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
- 11398
- Core Entity Id
- 15835
- Source Entity Count
- 1
- Preferred Name
- Aristolochicacid e
- Name En
- Aristolochic acid E
- Pubchem Id
- 147113
- Smiles Canonical
- COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])O
- Molecular Formula
- C17H11NO8
- Molecular Weight
- 357.2740
- Inchikey
- ZRCMNWRTDNPVFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H11NO8/c1-24-11-3-2-7-8(15(11)19)4-10(18(22)23)13-9(17(20)21)5-12-16(14(7)13)26-6-25-12/h2-5,19H,6H2,1H3,(H,20,21)
- Isomeric Smiles
- COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])O
- Cas Id
- Ob Score
- Mol Logp
- 3.0423
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aristolochicacid e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aristolochicacid e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aristolochicacid e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
107259-48-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
107259-48-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-8-hydroxyaristolochic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-8-hydroxyaristolochic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-9-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-9-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolochic acid E
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid E
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-229705
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-229705
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID7070474
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7070474
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40147983
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40147983
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-hydroxy-9-methoxy-6-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-hydroxy-9-methoxy-6-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[4,3-d]-1,3-dioxole-5-carboxylicacid, 8-hydroxy-9-methoxy-6-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro[4,3-d]-1,3-dioxole-5-carboxylicacid, 8-hydroxy-9-methoxy-6-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-7-methoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
107259-48-37-Methoxy-8-hydroxyaristolochic acid8-hydroxy-9-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acidAristolochic acid EDB-229705DTXCID7070474DTXSID40147983Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-hydroxy-9-methoxy-6-nitro-Phenanthro[4,3-d]-1,3-dioxole-5-carboxylicacid, 8-hydroxy-9-methoxy-6-nitro-8-hydroxy-7-methoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
107259-48-3
Herb
HBIN016805HBIN013770
Npass
NPC282685
Tcmid
1715
Tcm Id
7350
Pub Chem
147113
Tcmbank
TCMBANKIN009730TCMBANKIN018688
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H11NO8/c1-24-11-3-2-7-8(15(11)19)4-10(18(22)23)13-9(17(20)21)5-12-16(14(7)13)26-6-25-12/h2-5,19H,6H2,1H3,(H,20,21)
Mol Wt
357.2740000000001
Smiles
COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])O
Mol Log P
3.042300000000002
In Ch Ikey
ZRCMNWRTDNPVFL-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.416
Num Hacceptors
7
Isomeric Smiles
COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])O
Canonical Smiles
COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])O
Herb Alias Names
Aristolochic acid E107259-48-38-hydroxy-9-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid7-Methoxy-8-hydroxyaristolochic acidDTXSID40147983Phenanthro[4,3-d]-1,3-dioxole-5-carboxylicacid, 8-hydroxy-9-methoxy-6-nitro-Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-hydroxy-9-methoxy-6-nitro-8-hydroxy-9-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acidDTXCID7070474DB-229705
Molecular Weight
357.3 g/mol
Molecular Formula
C17H11NO8
Molecular Formula
C17H11NO8
Num Rotatable Bonds
3