TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI02010
Ingredient name	(E)-4-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
Formula	C13H22O4
PubChem CID	51537163
InChIKey	QASOACWKTAXFSE-IRIVYCKASA-N
IUPAC name	(E)-4-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
Canonical SMILES	CC(=O)C=CC1(C(CC(CC1(C)O)O)(C)C)O
Isomeric SMILES	CC(=O)/C=C/[C@]1([C@](C[C@H](CC1(C)C)O)(C)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	242.315	Volume	254.736	Density	0.951
nHA	4	nHD	3	nRot	2
nRing	1	MaxRing	6	nHet	4
Eye Irritation	0.906	fChar	0	nRig	8
Flexibility	0.25	Stereo Centers	3	TPSA	77.76
logS	-2.0	logP		logD	1.0

Drug-likeness

Lipinski rule-of-five:(All of the following data projections are from ADMET)

Term	Value	Judgment
The average molecular weight (MolWt)	242.315	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	4	Yes
Number of Hydrogen Bond Donors (NumHDonors)	3	Yes
Wildman-Crippen LogP value (MolLogP)	1.0	No
Number of Rotatable Bonds (NumRotatableBonds)	2	Yes

Quantitative estimation of drug-likeness : 0.626

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.027	H-HT	0.448	DILI	0.053
AMES	0.102	Rat Oral Acute Toxicity	0.092	FDAMDD	0.771
Skin Sensitization	0.377	Carcinogencity	0.942	Eye Corrosion	0.304
Eye Irritation	0.906	Respiratory Toxicity	0.933	Bioconcentration Factors	0.443
IGC50	2.35	LC50FM		LC50DM	3.665
NR-AR	0.835	NR-AR-LBD	0.877	NR-AhR	0.014
NR-Aromatase	0.851	NR-ER	0.132	NR-ER-LBD	0.005
NR-PPAR-gamma	0.025	SR-ARE	0.118	SR-ATAD5	0.868
SR-HSE	0.047	SR-MMP	0.415

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD07112	Drug Eruptions	1.0002239658e-02
TCMD18790	Pituitary Adenoma	1.0002239658e-02
TCMD01088	Airway Obstruction	1.0023035343e-02
TCMD17726	Ovarian Cysts	1.0043862870e-02
TCMD21522	Sideroblastic anemia	1.0058806603e-02

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