Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2436
- Core Entity Id
- 5894
- Source Entity Count
- 1
- Preferred Name
- 2-phenylbutenal
- Name En
- Pubchem Id
- 6429333
- Smiles Canonical
- CC=C(C=O)C1=CC=CC=C1
- Molecular Formula
- C10H10O
- Molecular Weight
- 146.1890
- Inchikey
- DYAOGZLLMZQVHY-MBXJOHMKSA-N
- Inchi
- InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
- Isomeric Smiles
- C/C=C(/C=O)\C1=CC=CC=C1
- Cas Id
- 4411-89-6
- Ob Score
- 38.6527
- Mol Logp
- 2.2888
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Phenylbutenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Phenylbutenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-phenylbutenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-phenylbutenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-2-Phenylcrotonaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-Phenylcrotonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-phenylbut-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-phenylbut-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenal, 2-phenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenal, 2-phenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PHENYL-2-BUTENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PHENYL-2-BUTENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenyl-2-butenal, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenyl-2-butenal, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylcrotonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylcrotonaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4411-89-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4411-89-6
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ethylidenebenzeneacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ethylidenebenzeneacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Phenylcrotonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Phenylcrotonaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-Phenylcrotonaldehyde(E)-2-phenylbut-2-enal2-Butenal, 2-phenyl2-PHENYL-2-BUTENAL2-Phenyl-2-butenal, (2E)-2-Phenylcrotonaldehyde4411-89-6alpha-Ethylidenebenzeneacetaldehydealpha-Phenylcrotonaldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
4411-89-6
Herb
HBIN006307HBIN006309
Npass
NPC66352
Tcmid
17086
Tcmsp
MOL012356
Sym Map
SMIT13119
Pub Chem
6429333
Tcmbank
TCMBANKIN059401
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
Mol Wt
146.189
Cas Id
4411-89-6
Smiles
CC=C(C=O)C1=CC=CC=C1
Mol Log P
2.2888
Version
v1,v2
In Ch Ikey
DYAOGZLLMZQVHY-MBXJOHMKSA-N
Ob Score
38.652714638.65271538.653
Suppress
0
Num Hdonors
0
Drug Likeness
0.462
Num Hacceptors
1
Isomeric Smiles
C/C=C(/C=O)\C1=CC=CC=C1
Molecule Weight
146.2
Canonical Smiles
CC=C(C=O)C1=CC=CC=C1
Herb Alias Names
2-PHENYL-2-BUTENAL(E)-2-phenylbut-2-enal2-Phenylcrotonaldehyde4411-89-6alpha-Phenylcrotonaldehyde(E)-2-Phenylcrotonaldehyde2-Phenyl-2-butenal, (2E)-2-Butenal, 2-phenylalpha-Ethylidenebenzeneacetaldehyde
Molecular Weight
146.19
Molecular Formula
C10H10O
Molecular Formula
C10H10O
Num Rotatable Bonds
2