Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 181
- Core Entity Id
- 1794
- Source Entity Count
- 1
- Preferred Name
- 2-(2-butynyl)-cyclohexanone
- Name En
- Pubchem Id
- 584585
- Smiles Canonical
- CC#CCC1CCCCC1=O
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- JNULPQQVLJEQMV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h9H,4-8H2,1H3
- Isomeric Smiles
- CC#CCC1CCCCC1=O
- Cas Id
- 54166-48-2
- Ob Score
- 47.7760
- Mol Logp
- 2.1591
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(2-Butynyl)-Cyclohexanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(2-Butynyl)-Cyclohexanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(2-butynyl)-cyclohexanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2-butynyl)-cyclohexanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(2-butynyl)-cyclohexanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(2-butynyl)-cyclohexanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(2-Butynyl)cyclohexanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-Butynyl)cyclohexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS011594969
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS011594969
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanone, 2-(2-butynyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanone, 2-(2-butynyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-312496
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-312496
Role
alias
Source
itcmdb_public
Preferred
No
Name
JNULPQQVLJEQMV-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JNULPQQVLJEQMV-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7620379
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7620379
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2-Butynyl)cyclohexanoneAKOS011594969Cyclohexanone, 2-(2-butynyl)-DB-312496JNULPQQVLJEQMV-UHFFFAOYSA-NSCHEMBL7620379
Cross References
Trusted external identifiers retained for this final record.
Cas
54166-48-2
Herb
HBIN003688
Npass
NPC32790
Tcmsp
MOL005817
Sym Map
SMIT07521
Pub Chem
584585
Tcmbank
TCMBANKIN028304
Etcm Ingredient
2-(2-butynyl)-cyclohexanone
Itcmdb Generated
ITX-INGREDIENT-89FE6C4E6A4E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h9H,4-8H2,1H3
Mol Wt
150.221
Cas Id
54166-48-2
Smiles
CC#CCC1CCCCC1=O
Mol Log P
2.1591
Version
v1,v2
In Ch Ikey
JNULPQQVLJEQMV-UHFFFAOYSA-N
Ob Score
47.77647.7760235447.776024
Suppress
0
Num Hdonors
0
Drug Likeness
0.523
Num Hacceptors
1
Isomeric Smiles
CC#CCC1CCCCC1=O
Molecule Weight
150.24
Canonical Smiles
CC#CCC1CCCCC1=O
Herb Alias Names
2-(2-Butynyl)cyclohexanoneCyclohexanone, 2-(2-butynyl)-2-(2-Butynyl)cyclohexanone #SCHEMBL7620379JNULPQQVLJEQMV-UHFFFAOYSA-NAKOS011594969DB-312496
Molecular Weight
150.100
Molecular Weight
150.22
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.622
Quantitative Estimate Of Drug Likeness（Qed）
0.523