Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5468
- Core Entity Id
- 9268
- Source Entity Count
- 1
- Preferred Name
- 4-(1,5-dimethylhex-4-enyl)cyclohex-2-enone
- Name En
- Pubchem Id
- 550361
- Smiles Canonical
- CC(CCC=C(C)C)C1CCC(=O)C=C1
- Molecular Formula
- C14H22O
- Molecular Weight
- 206.3290
- Inchikey
- CIIUTVUZULBJKL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3
- Isomeric Smiles
- CC(CCC=C(C)C)C1CCC(=O)C=C1
- Cas Id
- 196193-23-4
- Ob Score
- 45.4967
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-(1,5-Dimethylhex-4-Enyl)Cyclohex-2-Enone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-(1,5-Dimethylhex-4-Enyl)Cyclohex-2-Enone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(1,5-dimethylhex-4-enyl)cyclohex-2-enone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(1,5-dimethylhex-4-enyl)cyclohex-2-enone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1723-80-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1723-80-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 4-(1,5-dimethyl-4-hexenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 4-(1,5-dimethyl-4-hexenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1, 5-Dimethylhex-4-enyl)cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
4-(1,5-Dimethyl-4-hexenyl)-2-cyclohexen-1-one #
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1,5-Dimethyl-4-hexenyl)-2-cyclohexen-1-one #
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(1,5-dimethylhex-4-en-1-yl)cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1,5-dimethylhex-4-en-1-yl)cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CIIUTVUZULBJKL-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CIIUTVUZULBJKL-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00338633
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00338633
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2947379
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2947379
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1723-80-42-Cyclohexen-1-one, 4-(1,5-dimethyl-4-hexenyl)-4-(1, 5-Dimethylhex-4-enyl)cyclohex-2-enone4-(1,5-Dimethyl-4-hexenyl)-2-cyclohexen-1-one #4-(1,5-dimethylhex-4-en-1-yl)cyclohex-2-en-1-oneCIIUTVUZULBJKL-UHFFFAOYSA-NDTXSID00338633SCHEMBL2947379
Cross References
Trusted external identifiers retained for this final record.
Cas
196193-23-4
Herb
HBIN009828
Npass
NPC106339
Tcmid
4082240823
Tcmsp
MOL002485
Sym Map
SMIT04710
Pub Chem
550361
Tcmbank
TCMBANKIN007015
Etcm Ingredient
4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone
Itcmdb Generated
ITX-INGREDIENT-082D824C0836
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3
Mol Wt
206.329
Cas Id
196193-23-4
Smiles
CC(CCC=C(C)C)C1CCC(=O)C=C1
Mol Log P
3.904200000000003
Version
v1,v2
In Ch Ikey
CIIUTVUZULBJKL-UHFFFAOYSA-N
Ob Score
45.4967107745.49671145.497
Suppress
0
Num Hdonors
0
Drug Likeness
0.637
Num Hacceptors
1
Isomeric Smiles
CC(CCC=C(C)C)C1CCC(=O)C=C1
Molecule Weight
206.36
Canonical Smiles
CC(CCC=C(C)C)C1CCC(=O)C=C1
Herb Alias Names
1723-80-42-Cyclohexen-1-one, 4-(1,5-dimethyl-4-hexenyl)-SCHEMBL2947379DTXSID00338633CIIUTVUZULBJKL-UHFFFAOYSA-N4-(1,5-Dimethyl-4-hexenyl)-2-cyclohexen-1-one #4-(1,5-dimethylhex-4-en-1-yl)cyclohex-2-en-1-one
Molecular Weight
206.170
Molecular Weight
206.32
Molecular Formula
C14H22O
Molecular Formula
C14H22O
Molecular Formula
C14H22O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.122
Quantitative Estimate Of Drug Likeness（Qed）
0.634