Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31173
- Core Entity Id
- 37835
- Source Entity Count
- 1
- Preferred Name
- Pyrocatechualdehyde
- Name En
- Pubchem Id
- 90579
- Smiles Canonical
- C1=CC(=C(C(=C1)O)O)C=O
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.1220
- Inchikey
- IXWOUPGDGMCKGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 0.9103
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyrocatechualdehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pyrocatechualdehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pyrocatechualdehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pyrocatechualdehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pyrocatechualdehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Dihydroxy-3-formylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dihydroxy-3-formylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
24677-78-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
24677-78-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Formyl-1,2-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Formyl-1,2-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Dihydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dihydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 2,3-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2,3-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:50197
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:50197
Role
alias
Source
itcmdb_public
Preferred
No
Name
GP9HDE43LE
Role
alias
Source
itcmdb_public
Preferred
No
Name
GP9HDE43LE
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00003324
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00003324
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Pyrocatechualdehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Pyrocatechualdehyde
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Dihydroxy-3-formylbenzene2,3-Dihydroxybenzaldehyde24677-78-93-Formyl-1,2-benzenediol5,6-DihydroxybenzaldehydeBenzaldehyde, 2,3-dihydroxy-CHEBI:50197GP9HDE43LEMFCD00003324o-Pyrocatechualdehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041390
Npass
NPC28169
Tcmid
39408
Sym Map
SMIT26357
Pub Chem
90579
Tcmbank
TCMBANKIN036675
Itcmdb Generated
ITX-INGREDIENT-21CFED3AF791
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H
Mol Wt
138.122
Smiles
C1=CC(=C(C(=C1)O)O)C=O
Mol Log P
0.9102999999999999
Version
v2
In Ch Ikey
IXWOUPGDGMCKGT-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.448
Num Hacceptors
3
Isomeric Smiles
C1=CC(=C(C(=C1)O)O)C=O
Canonical Smiles
C1=CC(=C(C(=C1)O)O)C=O
Herb Alias Names
2,3-Dihydroxybenzaldehyde24677-78-9Benzaldehyde, 2,3-dihydroxy-o-Pyrocatechualdehyde5,6-DihydroxybenzaldehydeMFCD00003324GP9HDE43LE3-Formyl-1,2-benzenediol1,2-Dihydroxy-3-formylbenzeneCHEBI:50197
Molecular Formula
C7H6O3
Molecular Formula
C7H6O3
Num Rotatable Bonds
1