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
- 35498
- Core Entity Id
- 42646
- Source Entity Count
- 1
- Preferred Name
- Trans-caffeicaldehyde
- Name En
- Pubchem Id
- 5281871
- Smiles Canonical
- C1=CC(=C(C=C1C=CC=O)O)O
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.1600
- Inchikey
- AXMVYSVVTMKQSL-OWOJBTEDSA-N
- Inchi
- InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3099
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-caffeicaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-caffeicaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-caffeicaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(3,4-dihydroxyphenyl)prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)prop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
141632-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
141632-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-(3,4-dihydroxyphenyl)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenal, 3-(3,4-dihydroxyphenyl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2A5UNB3LNK
Role
alias
Source
HERB_v2
Preferred
No
Name
2A5UNB3LNK
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxycinnamaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxycinnamaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL17291
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL17291
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeoyl Aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeoyl Aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-caffeic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-caffeic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(3,4-dihydroxyphenyl)prop-2-enal141632-15-72-Propenal, 3-(3,4-dihydroxyphenyl)-, (2E)-2A5UNB3LNK3,4-DihydroxycinnamaldehydeCHEMBL17291Caffeic aldehydeCaffeoyl AldehydeCaffeyl aldehydetrans-caffeic aldehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046727
Npass
NPC19149
Tcmid
2891
Pub Chem
5281871
Tcmbank
TCMBANKIN005689
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+
Mol Wt
164.16
Smiles
C1=CC(=C(C=C1C=CC=O)O)O
Mol Log P
1.309899999999999
In Ch Ikey
AXMVYSVVTMKQSL-OWOJBTEDSA-N
Num Hdonors
2
Drug Likeness
0.393
Num Hacceptors
3
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C=O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC=O)O)O
Herb Alias Names
Caffeic aldehydeCaffeoyl Aldehyde141632-15-7trans-caffeic aldehyde3,4-DihydroxycinnamaldehydeCaffeyl aldehydeCHEMBL172912-Propenal, 3-(3,4-dihydroxyphenyl)-, (2E)-(E)-3-(3,4-dihydroxyphenyl)prop-2-enal2A5UNB3LNK
Molecular Weight
164.16 g/mol
Molecular Formula
C9H8O3
Molecular Formula
C9H8O3
Num Rotatable Bonds
2