TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI01909
Ingredient name	(3R,4R)-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol
Formula	C20H22O6
PubChem CID	101717550
InChIKey	ANVSINVPZBSBDR-FVCZOJIISA-N
IUPAC name	(3R,4R)-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol
Canonical SMILES	COC1=CC2=C(C=C1)OCC(C2O)C3COC4=C(C3O)C=C(C=C4)OC
Isomeric SMILES	COC1=CC2=C(C=C1)OC[C@H]([C@H]2O)[C@@H]3COC4=C([C@@H]3O)C=C(C=C4)OC

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	358.39	Volume	357.173	Density	1.003
nHA	6	nHD	2	nRot	3
nRing	4	MaxRing	10	nHet	6
Eye Irritation	0.074	fChar	0	nRig	22
Flexibility	0.136	Stereo Centers	4	TPSA	77.38
logS	-4.0	logP		logD	2.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	358.39	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	6	Yes
Number of Hydrogen Bond Donors (NumHDonors)	2	Yes
Wildman-Crippen LogP value (MolLogP)	2.0	No
Number of Rotatable Bonds (NumRotatableBonds)	3	Yes

Quantitative estimation of drug-likeness : 0.878

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.263	H-HT	0.207	DILI	0.743
AMES	0.147	Rat Oral Acute Toxicity	0.291	FDAMDD	0.926
Skin Sensitization	0.345	Carcinogencity	0.06	Eye Corrosion	0.003
Eye Irritation	0.074	Respiratory Toxicity	0.084	Bioconcentration Factors	2.332
IGC50	4.912	LC50FM		LC50DM	7.169
NR-AR	0.43	NR-AR-LBD	0.064	NR-AhR	0.888
NR-Aromatase	0.774	NR-ER	0.118	NR-ER-LBD	0.02
NR-PPAR-gamma	0.003	SR-ARE	0.449	SR-ATAD5	0.668
SR-HSE	0.072	SR-MMP	0.64

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD09788	Gout	1.0104729597e-02
TCMD01784	Aortic Valve Stenosis	1.0130698229e-02
TCMD22364	Staphylococcal Infections	1.0190167389e-02
TCMD09643	Glucose Intolerance	1.0193393464e-03
TCMD00542	Acute pancreatitis	1.0205610668e-02

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