TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI02231
Ingredient name	(5r)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Formula	C21H34O4
PubChem CID	23786427
InChIKey	AIULWNKTYPZYAN-GOSISDBHSA-N
IUPAC name	(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Canonical SMILES	CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Isomeric SMILES	CCCCCCCCC[C@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	350.25	Volume	387.831	Density	0.903
nHA	4	nHD	2	nRot	14
nRing	1	MaxRing	6	nHet	4
Eye Irritation	0.88	fChar	0	nRig	7
Flexibility	2	Stereo Centers	1	TPSA	66.76
logS	-5.0	logP		logD	4.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	350.25	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	4	Yes
Number of Hydrogen Bond Donors (NumHDonors)	2	Yes
Wildman-Crippen LogP value (MolLogP)	5.0	No
Number of Rotatable Bonds (NumRotatableBonds)	14	Yes

Quantitative estimation of drug-likeness : 0.473

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.104	H-HT	0.298	DILI	0.047
AMES	0.143	Rat Oral Acute Toxicity	0.035	FDAMDD	0.896
Skin Sensitization	0.902	Carcinogencity	0.071	Eye Corrosion	0.039
Eye Irritation	0.88	Respiratory Toxicity	0.773	Bioconcentration Factors	1.093
IGC50	5.081	LC50FM		LC50DM	5.114
NR-AR	0.508	NR-AR-LBD	0.006	NR-AhR	0.21
NR-Aromatase	0.458	NR-ER	0.27	NR-ER-LBD	0.009
NR-PPAR-gamma	0.944	SR-ARE	0.375	SR-ATAD5	0.016
SR-HSE	0.561	SR-MMP	0.909

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD19390	Primary biliary cirrhosis	1.0025336803e-02
TCMD02279	Autoimmune Chronic Hepatitis	1.0107548295e-06
TCMD14144	Malignant neoplasm of esophagus	1.0160117806e-02
TCMD21380	Severe Cutaneous Adverse Reaction	1.0920215495e-08
TCMD09295	Gastritis, atrophic	1.0962296172e-03

«
1
2
3
…
24
»

BACK