TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI01656
Ingredient name	Pinocembrin
Formula	C15H12O4
PubChem CID	68071
InChIKey	URFCJEUYXNAHFI-ZDUSSCGKSA-N
IUPAC name	(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Canonical SMILES	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Isomeric SMILES	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	256.257	Volume	259.033	Density	0.989
nHA	4	nHD	2	nRot	1
nRing	3	MaxRing	10	nHet	4
Eye Irritation	0.956	fChar	0	nRig	18
Flexibility	0.056	Stereo Centers	1	TPSA	66.76
logS	-4.0	logP		logD	3.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	256.257	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	4	Yes
Number of Hydrogen Bond Donors (NumHDonors)	2	Yes
Wildman-Crippen LogP value (MolLogP)	3.0	No
Number of Rotatable Bonds (NumRotatableBonds)	1	Yes

Quantitative estimation of drug-likeness : 0.823

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.051	H-HT	0.237	DILI	0.944
AMES	0.275	Rat Oral Acute Toxicity	0.774	FDAMDD	0.394
Skin Sensitization	0.825	Carcinogencity	0.654	Eye Corrosion	0.052
Eye Irritation	0.956	Respiratory Toxicity	0.899	Bioconcentration Factors	0.935
IGC50	4.972	LC50FM		LC50DM	6.36
NR-AR	0.007	NR-AR-LBD	0.574	NR-AhR	0.94
NR-Aromatase	0.069	NR-ER	0.918	NR-ER-LBD	0.891
NR-PPAR-gamma	0.848	SR-ARE	0.822	SR-ATAD5	0.524
SR-HSE	0.677	SR-MMP	0.924

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD21163	Secondary malignant neoplasm of bone	1.0153088836e-03
TCMD20728	Rhegmatogenous retinal detachment	1.0275849898e-02
TCMD21509	Sickle Cell Disease	1.0275849898e-02
TCMD20466	Respiratory Distress Syndrome, Newborn	1.0334588175e-02
TCMD08030	Epithelial ovarian cancer	1.0433870280e-03

«
1
2
3
…
77
»

BACK