IngredientID 65570
(4S,5R)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimet hylcyclohexanone
C13H22O3
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 65570
- Core Entity Id
- 128219
- Source Entity Count
- 1
- Preferred Name
- (4S,5R)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimet hylcyclohexanone
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C13H22O3
- Molecular Weight
- 226.1600
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- Num H Donors
- Num H Acceptors
- Num Rotatable Bonds
- Drug Likeness
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4S,5R)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimet hylcyclohexanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
(4S,5R)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimet hylcyclohexanone
Itcmdb Generated
ITX-INGREDIENT-B26A34F5593F
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
226.160
Molecular Formula
C13H22O3
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.704