Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 658
- Core Entity Id
- 3925
- Source Entity Count
- 1
- Preferred Name
- 2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-enone
- Name En
- Pubchem Id
- 596567
- Smiles Canonical
- CC1=C(C(CCC1=O)(C)C)CCC(=O)C
- Molecular Formula
- C13H20O2
- Molecular Weight
- 208.3010
- Inchikey
- QUHPCHDTFDSTTL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3
- Isomeric Smiles
- CC1=C(C(CCC1=O)(C)C)CCC(=O)C
- Cas Id
- 72008-46-9
- Ob Score
- 23.4590
- Mol Logp
- 3.0612
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,4-Trimethyl-3-(3-Oxobutyl)Cyclohex-2-Enone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4,4-Trimethyl-3-(3-Oxobutyl)Cyclohex-2-Enone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-enone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-enone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,4-trimethyl-3-(3-oxobutyl)-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-ketobutyl)-2,4,4-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Oxo-7,8-dihydro-.beta.-ionol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxo-7,8-dihydro-.beta.-ionol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Oxodihydro-b-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxodihydro-b-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
72008-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
72008-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:211734
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:211734
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60344396
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60344396
Role
alias
Source
itcmdb_public
Preferred
No
Name
QUHPCHDTFDSTTL-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QUHPCHDTFDSTTL-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one2,4,4-trimethyl-3-(3-oxobutyl)-1-cyclohex-2-enone2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one3-(3-ketobutyl)-2,4,4-trimethyl-cyclohex-2-en-1-one3-Oxo-7,8-dihydro-.beta.-ionol4-Oxodihydro-b-ionone72008-46-9CHEBI:211734DTXSID60344396QUHPCHDTFDSTTL-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
72008-46-9
Herb
HBIN004217
Tcmsp
MOL013259
Sym Map
SMIT13937
Pub Chem
596567
Tcmbank
TCMBANKIN021321
Etcm Ingredient
2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone
Itcmdb Generated
ITX-INGREDIENT-9CC13EE0A951
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3
Mol Wt
208.301
Cas Id
72008-46-9
Smiles
CC1=C(C(CCC1=O)(C)C)CCC(=O)C
Mol Log P
3.061200000000002
Version
v1,v2
In Ch Ikey
QUHPCHDTFDSTTL-UHFFFAOYSA-N
Ob Score
23.45923.45902723.45902726
Suppress
0
Num Hdonors
0
Drug Likeness
0.714
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(CCC1=O)(C)C)CCC(=O)C
Molecule Weight
208.33
Canonical Smiles
CC1=C(C(CCC1=O)(C)C)CCC(=O)C
Herb Alias Names
4-Oxodihydro-b-ionone2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one72008-46-9DTXSID60344396CHEBI:211734QUHPCHDTFDSTTL-UHFFFAOYSA-N3-Oxo-7,8-dihydro-.beta.-ionol2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one #
Molecular Weight
208.150
Molecular Weight
208.3
Molecular Formula
C13H20O2
Molecular Formula
C13H20O2
Molecular Formula
C13H20O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.654