Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4310
- Core Entity Id
- 7978
- Source Entity Count
- 1
- Preferred Name
- (3e,5 e)-octadien-2-one
- Name En
- Pubchem Id
- 6434070
- Smiles Canonical
- CC=CCC=CC(=O)C
- Molecular Formula
- C8H12O
- Molecular Weight
- 124.1830
- Inchikey
- GUUFTBQLGJOXEM-FZWLCVONSA-N
- Inchi
- InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+
- Isomeric Smiles
- C/C=C/C/C=C/C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0978
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3E,5 E)-Octadien-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3E,5 E)-Octadien-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3E,5 E)-Octadien-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3e,5 e)-octadien-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3e,5 e)-octadien-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3E,5E)-3,5-Octadien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E,5E)-3,5-Octadien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E,5E)-Octadien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E,5E)-Octadien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E,6E)-octa-3,6-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E,6E)-octa-3,6-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-3,5-Octadien-2-one [FHFI]
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-3,5-Octadien-2-one [FHFI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Octadien-2-one, (3E,5E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Octadien-2-one, (3E,5E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 4008
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 4008
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3509181
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3509181
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5668061
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5668061
Role
alias
Source
itcmdb_public
Preferred
No
Name
TD4E94AD7V
Role
alias
Source
HERB_v2
Preferred
No
Name
TD4E94AD7V
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TD4E94AD7V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TD4E94AD7V
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E,5E)-3,5-Octadien-2-one(3E,5E)-Octadien-2-one(3E,6E)-octa-3,6-dien-2-one(E,E)-3,5-Octadien-2-one [FHFI]3,5-Octadien-2-one, (3E,5E)-FEMA No. 4008SCHEMBL3509181SCHEMBL5668061TD4E94AD7VUNII-TD4E94AD7V
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008451
Tcmid
42488
Sym Map
SMIT19813
Pub Chem
6434070
Tcmbank
TCMBANKIN001701
Itcmdb Generated
ITX-INGREDIENT-0CB8BEF3B30D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+
Mol Wt
124.183
Smiles
CC=CCC=CC(=O)C
Mol Log P
2.0978
Version
v2
In Ch Ikey
GUUFTBQLGJOXEM-FZWLCVONSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.416
Num Hacceptors
1
Isomeric Smiles
C/C=C/C/C=C/C(=O)C
Canonical Smiles
CC=CCC=CC(=O)C
Herb Alias Names
(3E,5E)-Octadien-2-one(3E,5E)-3,5-Octadien-2-one(3E,6E)-octa-3,6-dien-2-oneTD4E94AD7VFEMA No. 40083,5-Octadien-2-one, (3E,5E)-(E,E)-3,5-Octadien-2-one [FHFI]UNII-TD4E94AD7VSCHEMBL3509181SCHEMBL5668061
Molecular Weight
124.18 g/mol
Molecular Formula
C8H12O
Molecular Formula
C8H12O
Num Rotatable Bonds
3