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
- 51930
- Core Entity Id
- 94941
- Source Entity Count
- 1
- Preferred Name
- (4s)-hydroxy-3,5,5-trimethylcyclohex-2-enone
- Name En
- Pubchem Id
- 566734
- Smiles Canonical
- CC1=CC(=O)CC(C)(C)C1O
- Molecular Formula
- C9H14O2
- Molecular Weight
- 154.1000
- Inchikey
- RLDREDRZMOWDOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.5000
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 37.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4S)-Hydroxy-3,5,5-trimethylcyclohex-2-enone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4s)-hydroxy-3,5,5-trimethylcyclohex-2-enone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010911
Tcmbank
TCMBANKIN042230
Etcm Ingredient
(4S)-Hydroxy-3,5,5-trimethylcyclohex-2-enone
Itcmdb Generated
ITX-INGREDIENT-AD053AE7FE0E
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1=CC(=O)CC(C1O)(C)C
Mol2 Path
/TCM_database/2007_3d_all/10809.mol2
Reference
1521, 4653
Molecular Weight
154.100
Molecular Formula
C9H14O2
Molecular Formula
C9H14O2
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.531