Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36790
- Core Entity Id
- 44090
- Source Entity Count
- 1
- Preferred Name
- Wln: t5nj a1 bvh
- Name En
- Pubchem Id
- 14504
- Smiles Canonical
- CN1C=CC=C1C=O
- Molecular Formula
- C6H7NO
- Molecular Weight
- 109.1280
- Inchikey
- OUKQTRFCDKSEPL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
- Isomeric Smiles
- CN1C=CC=C1C=O
- Cas Id
- 1192-58-1
- Ob Score
- 52.3516
- Mol Logp
- 0.8376
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wln: T5Nj A1 Bvh
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
WLN: T5NJ A1 BVH
Role
preferred
Source
TCMBank
Preferred
Yes
Name
WLN: T5NJ A1 BVH
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wln: T5Nj A1 Bvh
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: t5nj a1 bvh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wln: t5nj a1 bvh
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Methyl-1H-pyrrole-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-1H-pyrrole-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-1H-pyrrole-2-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-1H-pyrrole-2-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-1H-pyrrole-2-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methyl-2-pyrrolecarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-pyrrolecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methylpyrrole-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methylpyrrole-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methylpyrrole-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methylpyrrole-2-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methylpyrrole-2-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2-pyrrolecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1192-58-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1192-58-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1192-58-1
Role
alias
Source
TCMBank
Preferred
No
Name
130052_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Pyrrole-2-carboxaldehyde, 1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrrole-2-carboxaldehyde, 1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrrole-2-carboxaldehyde, 1-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Formyl-1-methylpyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
2-Formyl-1-methylpyrrole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Formyl-1-methylpyrrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-21-07-00177 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0107811
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-755-0
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
N-METHYL-2-FORMYLPYRROLE
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyl-2-pyrrolecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyl-2-pyrrolecarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-2-pyrrolecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylpyrrole-2-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methylpyrrole-2-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 72386
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213397
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00130187
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methyl-1H-pyrrole-2-carbaldehyde1-Methyl-1H-pyrrole-2-carboxaldehyde1-Methyl-2-pyrrolecarboxaldehyde1-Methylpyrrole-2-carbaldehyde1-Methylpyrrole-2-carboxaldehyde1192-58-1130052_ALDRICH1H-Pyrrole-2-carboxaldehyde, 1-methyl-2-Formyl-1-methylpyrrole5-21-07-00177 (Beilstein Handbook Reference)BRN 0107811EINECS 214-755-0InChI=1/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1HN-METHYL-2-FORMYLPYRROLEN-Methyl-2-pyrrolecarboxaldehydeN-Methylpyrrole-2-carboxaldehydeNSC 72386ST5213397ZINC00130187
Cross References
Trusted external identifiers retained for this final record.
Cas
1192-58-1
Herb
HBIN048361
Npass
NPC71236
Tcmsp
MOL010082
Sym Map
SMIT11153
Pub Chem
14504
Tcmbank
TCMBANKIN019591
Etcm Ingredient
WLN: T5NJ A1 BVH
Itcmdb Generated
ITX-INGREDIENT-1493E27C7293
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
Mol Wt
109.128
Cas Id
1192-58-1
Smiles
CN1C=CC=C1C=O
Mol Log P
0.8375999999999999
Version
v1,v2
In Ch Ikey
OUKQTRFCDKSEPL-UHFFFAOYSA-N
Ob Score
52.351604952.35160552.352
Suppress
0
Num Hdonors
0
Drug Likeness
0.49
Num Hacceptors
2
Isomeric Smiles
CN1C=CC=C1C=O
Molecule Weight
109.14
Canonical Smiles
CN1C=CC=C1C=O
Herb Alias Names
1192-58-11-Methyl-1H-pyrrole-2-carbaldehyde1-Methylpyrrole-2-carboxaldehydeN-Methylpyrrole-2-carboxaldehyde1-Methylpyrrole-2-carbaldehydeN-Methyl-2-pyrrolecarboxaldehyde1H-Pyrrole-2-carboxaldehyde, 1-methyl-1-Methyl-1H-pyrrole-2-carboxaldehyde1-Methyl-2-pyrrolecarboxaldehyde2-Formyl-1-methylpyrrole
Molecular Weight
109.050
Molecular Weight
109.13
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.115
Quantitative Estimate Of Drug Likeness（Qed）
0.490