IngredientID 6346
(4r)-4-[(e,3r)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
C13H20O2
Relationship Network
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Herb: 4Ingredient: 1Target: 3Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6346
- Core Entity Id
- 10232
- Source Entity Count
- 1
- Preferred Name
- (4r)-4-[(e,3r)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
- Name En
- Pubchem Id
- 13857510
- Smiles Canonical
- CC1=CC(=O)CC(C1C=CC(C)O)(C)C
- Molecular Formula
- C13H20O2
- Molecular Weight
- 208.3010
- Inchikey
- MDCGEAGEQVMWPE-SXGMEYSMSA-N
- Inchi
- InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+/t10-,12+/m1/s1
- Isomeric Smiles
- CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O)(C)C
- Cas Id
- Ob Score
- 37.7155
- Mol Logp
- 2.4849
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4R)-4-[(E,3R)-3-Hydroxybut-1-Enyl]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4R)-4-[(E,3R)-3-Hydroxybut-1-Enyl]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4r)-4-[(e,3r)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4r)-4-[(e,3r)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4244962
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4244962
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-oneCHEMBL4244962
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010850
Npass
NPC133283
Tcmid
42782
Tcmsp
MOL010932
Sym Map
SMIT11895
Pub Chem
13857510
Tcmbank
TCMBANKIN031051
Etcm Ingredient
(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-7F6CD58CFB10
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+/t10-,12+/m1/s1
Mol Wt
208.301
Mol Log P
2.484900000000001
Version
v1,v2
In Ch Ikey
MDCGEAGEQVMWPE-SXGMEYSMSA-N
Ob Score
37.71551137.7155113237.716
Suppress
0
Num Hdonors
1
Drug Likeness
0.708
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O)(C)C
Molecule Weight
208.33
Canonical Smiles
CC1=CC(=O)CC(C1C=CC(C)O)(C)C
Herb Alias Names
CHEMBL4244962
Molecular Weight
208.150
Molecular Weight
208.33
Molecular Formula
C13H20O2
Molecular Formula
C13H20O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.509
Quantitative Estimate Of Drug Likeness（Qed）
0.757