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
- 2139
- Core Entity Id
- 5566
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-2-hepten-4-one
- Name En
- Pubchem Id
- 31138
- Smiles Canonical
- CCCC(=O)C=C(C)C
- Molecular Formula
- C8H14O
- Molecular Weight
- 126.1990
- Inchikey
- FKMGZMDLSNOJPQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h6H,4-5H2,1-3H3
- Isomeric Smiles
- CCCC(=O)C=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3218
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-2-Hepten-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-2-Hepten-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-2-Hepten-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-2-hepten-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-2-hepten-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Hepten-4-one, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hepten-4-one, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-hept-2-en-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylhept-2-en-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
22319-24-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
22319-24-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS017730460
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS017730460
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID6099354
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID6099354
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30176863
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30176863
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4391467
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4391467
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Hepten-4-one, 2-methyl-2-methyl-hept-2-en-4-one2-methylhept-2-en-4-one22319-24-0AKOS017730460DTXCID6099354DTXSID30176863SCHEMBL4391467
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005955
Npass
NPC303866
Tcmid
36733
Sym Map
SMIT20670
Pub Chem
31138
Tcmbank
TCMBANKIN015937
Itcmdb Generated
ITX-INGREDIENT-CE11A3A02A30
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h6H,4-5H2,1-3H3
Mol Wt
126.199
Smiles
CCCC(=O)C=C(C)C
Mol Log P
2.321800000000001
Version
v2
In Ch Ikey
FKMGZMDLSNOJPQ-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.53
Num Hacceptors
1
Isomeric Smiles
CCCC(=O)C=C(C)C
Canonical Smiles
CCCC(=O)C=C(C)C
Herb Alias Names
2-methylhept-2-en-4-one22319-24-02-Hepten-4-one, 2-methyl-DTXSID301768632-methyl-hept-2-en-4-oneSCHEMBL4391467DTXCID6099354AKOS017730460
Molecular Weight
126.2 g/mol
Molecular Formula
C8H14O
Molecular Formula
C8H14O
Num Rotatable Bonds
3