ITCMDBv1
IngredientID 7662

Aristoloside_qt

C17H11NO8

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7662
Core Entity Id
11697
Source Entity Count
1
Preferred Name
Aristoloside_qt
Name En
Pubchem Id
161218
Smiles Canonical
COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Molecular Formula
C17H11NO8
Molecular Weight
357.2740
Inchikey
PADIFGYTAXNCRK-UHFFFAOYSA-N
Inchi
InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)
Isomeric Smiles
COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Cas Id
17413-38-6
Ob Score
40.3180
Mol Logp
3.0423
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.4160
Polar Surface Area
131.0000
Molecular Volume
Alogp

Names

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

Name
6-hydroxy-8-methoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-hydroxy-8-methoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-hydroxy-8-methoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aristoloside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aristoloside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aristoloside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-HYDROXY-8-METHOXY-6-NITRO-2H-PHENANTHRO[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-HYDROXY-8-METHOXY-6-NITRO-2H-PHENANTHRO[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
10-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
10-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
17413-38-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
17413-38-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid Iva
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolochic acid Iva
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid d
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolochic acid-D
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL604748
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL604748
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 10-hydroxy-8-methoxy-6-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 10-hydroxy-8-methoxy-6-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
aristolochic D
Role
alias
Source
HERB_v2
Preferred
No
Name
aristolochic D
Role
alias
Source
itcmdb_public
Preferred
No
Name
aristolochic acid D
Role
alias
Source
TCMBank
Preferred
No
Name
aristolochic acid Ⅳa
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-hydroxy-8-methoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid10-HYDROXY-8-METHOXY-6-NITRO-2H-PHENANTHRO[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid10-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid17413-38-6Aristolochic acid IvaAristolochic acid dAristolochic acid-DCHEMBL604748Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 10-hydroxy-8-methoxy-6-nitro-aristolochic Daristolochic acid Ⅳa

Cross References

Trusted external identifiers retained for this final record.

Cas
17413-38-6
Herb
HBIN012416HBIN016830HBIN016809
Npass
NPC240684
Tcmid
1719
Tcmsp
MOL000763
Sym Map
SMIT03293
Tcm Id
7548
Pub Chem
161218
Tcmbank
TCMBANKIN002892TCMBANKIN061806

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)
Mol Wt
357.2740000000001
Cas Id
17413-38-6
Smiles
COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Mol Log P
3.042300000000002
Version
v1,v2
In Ch Ikey
PADIFGYTAXNCRK-UHFFFAOYSA-N
Ob Score
40.31840.31809464
Suppress
0
Num Hdonors
2
Drug Likeness
0.416
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Molecule Weight
357.29
Canonical Smiles
COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Molecular Weight
357.27
Molecular Formula
C17H11NO8
Molecular Formula
C17H11NO8
Num Rotatable Bonds
3