ITCMDBv1
IngredientID 8424

7-hydroxy-aristolochicacid a

C17H11NO8

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Herb: 4Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8424
Core Entity Id
12533
Source Entity Count
1
Preferred Name
7-hydroxy-aristolochicacid a
Name En
Pubchem Id
1941
Smiles Canonical
COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Molecular Formula
C17H11NO8
Molecular Weight
357.2740
Inchikey
UCLGCTLOEZZSLA-UHFFFAOYSA-N
Inchi
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
Isomeric Smiles
COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=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
7-Hydroxy-Aristolochicacid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-hydroxy-aristolochicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-aristolochicacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-aristolochicacid a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1fv0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1fv0
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy aristolochic A
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy aristolochic A
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy aristolochic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy aristolochic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-aristolochic acid a
Role
alias
Source
TCMBank
Preferred
No
Name
9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy aristolochic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxy aristolochic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL600828
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL600828
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2012
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2012
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 9-hydroxy-8-methoxy-6-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 9-hydroxy-8-methoxy-6-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4557492
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4557492
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-8-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.

1fv07-hydroxy aristolochic A7-hydroxy aristolochic acid A7-hydroxy-aristolochic acid a9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID9-hydroxy aristolochic acid9-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acidCHEMBL600828HY-N2012Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 9-hydroxy-8-methoxy-6-nitro-SCHEMBL45574927-hydroxy-8-methoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
79185-75-4
Herb
HBIN013269HBIN013259
Npass
NPC91234
Tcmid
311519798
Sym Map
SMIT15809
Tcm Id
7443
Pub Chem
1941
Tcmbank
TCMBANKIN014902TCMBANKIN010002

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
Mol Wt
357.2740000000001
Smiles
COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Mol Log P
3.042300000000002
Version
v1,v2
In Ch Ikey
UCLGCTLOEZZSLA-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.416
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Canonical Smiles
COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Herb Alias Names
9-hydroxy aristolochic acid7-hydroxy aristolochic acid APhenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 9-hydroxy-8-methoxy-6-nitro-7-hydroxy aristolochic ACHEMBL6008289-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID1fv09-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acidSCHEMBL4557492HY-N2012
Molecular Weight
357.3 g/mol
Molecule Formula
C17H11NO8
Molecular Formula
C17H11NO8
Molecular Formula
C17H11NO8
Num Rotatable Bonds
3