Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29384
- Core Entity Id
- 35846
- Source Entity Count
- 1
- Preferred Name
- Pentenal
- Name En
- Pubchem Id
- 5364752
- Smiles Canonical
- CCC=CC=O
- Molecular Formula
- C5H8O
- Molecular Weight
- 84.1180
- Inchikey
- DTCCTIQRPGSLPT-ONEGZZNKSA-N
- Inchi
- InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
- Isomeric Smiles
- CC/C=C/C=O
- Cas Id
- 764-39-6
- Ob Score
- 50.2040
- Mol Logp
- 1.1515
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pentenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pentenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pentenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pentenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pentenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-2-Pentenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Pentenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-pent-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-pent-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
1576-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1576-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(E)-Pentenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(E)-Pentenal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PENTENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PENTENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenal, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenal, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Ethylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Ethylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
764-39-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
764-39-6
Role
alias
Source
HERB_v2
Preferred
No
Name
pent-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
pent-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Pentenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Pentenal
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-Pentenal(E)-pent-2-enal1576-87-02-(E)-Pentenal2-PENTENAL2-Pentenal, (E)-3-Ethylacrolein764-39-6pent-2-enaltrans-2-Pentenal
Cross References
Trusted external identifiers retained for this final record.
Cas
764-39-6
Herb
HBIN039178
Npass
NPC72258
Tcmid
332853328633287
Tcmsp
MOL007199
Sym Map
SMIT08681
Pub Chem
5364752
Tcmbank
TCMBANKIN060701
Etcm Ingredient
Pentenal
Itcmdb Generated
ITX-INGREDIENT-F45BD40FFFFB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
Mol Wt
84.118
Cas Id
764-39-6
Smiles
CCC=CC=O
Mol Log P
1.1515
Version
v1,v2
In Ch Ikey
DTCCTIQRPGSLPT-ONEGZZNKSA-N
Ob Score
50.20450.20419450.2041941
Suppress
0
Num Hdonors
0
Drug Likeness
0.362
Num Hacceptors
1
Isomeric Smiles
CC/C=C/C=O
Molecule Weight
84.13
Canonical Smiles
CCC=CC=O
Herb Alias Names
trans-2-Pentenal1576-87-0(E)-pent-2-enal2-PENTENAL(E)-2-Pentenal3-Ethylacrolein2-(E)-Pentenal764-39-62-Pentenal, (E)-pent-2-enal
Molecular Weight
84.060
Molecular Weight
84.12
Molecular Formula
C5H8O
Molecular Formula
C5H8O
Molecular Formula
C5H8O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.597
Quantitative Estimate Of Drug Likeness（Qed）
0.362