Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6375
- Core Entity Id
- 10265
- Source Entity Count
- 1
- Preferred Name
- (4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
- Name En
- Pubchem Id
- 11367121
- Smiles Canonical
- CC1=CC(=O)CC(C1O)(C)C
- Molecular Formula
- C9H14O2
- Molecular Weight
- 154.2090
- Inchikey
- RLDREDRZMOWDOA-MRVPVSSYSA-N
- Inchi
- InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3/t8-/m1/s1
- Isomeric Smiles
- CC1=CC(=O)CC([C@@H]1O)(C)C
- Cas Id
- 14203-59-9
- Ob Score
- 62.7148
- Mol Logp
- 1.2926
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4S)-4-Hydroxy-3,5,5-Trimethylcyclohex-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4S)-4-hydroxy-3,5,5-trimethyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14458137
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14458137
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S)-4-hydroxy-3,5,5-trimethyl-1-cyclohex-2-enone(4S)-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one(4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-enoneSCHEMBL14458137
Cross References
Trusted external identifiers retained for this final record.
Cas
14203-59-9
Herb
HBIN010885
Npass
NPC254357
Tcmid
10808
Tcmsp
MOL001379
Sym Map
SMIT03815
Pub Chem
11367121
Tcmbank
TCMBANKIN013922
Etcm Ingredient
(4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-391F87529A03
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3/t8-/m1/s1
Mol Wt
154.209
Cas Id
14203-59-9
Mol Log P
1.2926
Version
v1,v2
In Ch Ikey
RLDREDRZMOWDOA-MRVPVSSYSA-N
Ob Score
62.7147939962.71479462.715
Suppress
0
Num Hdonors
1
Drug Likeness
0.571
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)CC([C@@H]1O)(C)C
Molecule Weight
154.23
Canonical Smiles
CC1=CC(=O)CC(C1O)(C)C
Herb Alias Names
SCHEMBL14458137(4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-enone
Molecular Weight
154.100
Molecular Weight
154.21
Molecular Formula
C9H14O2
Molecular Formula
C9H14O2
Molecular Formula
C9H14O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.531