TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI02367
Ingredient name	(4S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Formula	C13H20O2
PubChem CID	124355562
InChIKey	MDCGEAGEQVMWPE-PLWSPRCSSA-N
IUPAC name	(4S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Canonical SMILES	CC1=CC(=O)CC(C1C=CC(C)O)(C)C
Isomeric SMILES	CC1=CC(=O)CC([C@@H]1/C=C/[C@@H](C)O)(C)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	208.3	Volume	234.519	Density	0.888
nHA	2	nHD	1	nRot	2
nRing	1	MaxRing	6	nHet	2
Eye Irritation	0.022	fChar	0	nRig	8
Flexibility	0.25	Stereo Centers	2	TPSA	37.3
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)	208.3	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	2	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	2.0	No
Number of Rotatable Bonds (NumRotatableBonds)	2	Yes

Quantitative estimation of drug-likeness : 0.708

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.025	H-HT	0.215	DILI	0.193
AMES	0.035	Rat Oral Acute Toxicity	0.877	FDAMDD	0.982
Skin Sensitization	0.396	Carcinogencity	0.358	Eye Corrosion	0.006
Eye Irritation	0.022	Respiratory Toxicity	0.982	Bioconcentration Factors	0.682
IGC50	3.63	LC50FM		LC50DM	6.643
NR-AR	0.006	NR-AR-LBD	0.019	NR-AhR	0.002
NR-Aromatase	0.012	NR-ER	0.562	NR-ER-LBD	0.01
NR-PPAR-gamma	0.161	SR-ARE	0.325	SR-ATAD5	0.007
SR-HSE	0.192	SR-MMP	0.107

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD06349	Degenerative polyarthritis	1.0009318709e-13
TCMD21055	Scleroderma, Limited	1.0013984161e-02
TCMD17255	Olfactory Nerve Disease	1.0028695228e-02
TCMD11298	Hypohidrosis	1.0030125101e-02
TCMD06414	Dental Fluorosis, Acquired	1.0031970441e-05

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