TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI00039
Ingredient name	Epipinoresinol
Formula	C20H22O6
PubChem CID	637584
InChIKey	HGXBRUKMWQGOIE-WZBLMQSHSA-N
IUPAC name	4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Canonical SMILES	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
Isomeric SMILES	COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	358.4	Volume	357.173	Density	1.003
nHA	6	nHD	2	nRot	4
nRing	4	MaxRing	8	nHet	6
Eye Irritation	0.924	fChar	0	nRig	21
Flexibility	0.19	Stereo Centers	4	TPSA	77.38
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)	358.4	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)	4	Yes

Quantitative estimation of drug-likeness : 0.874

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.358	H-HT	0.223	DILI	0.842
AMES	0.17	Rat Oral Acute Toxicity	0.109	FDAMDD	0.845
Skin Sensitization	0.945	Carcinogencity	0.193	Eye Corrosion	0.005
Eye Irritation	0.924	Respiratory Toxicity	0.893	Bioconcentration Factors	2.143
IGC50	5.019	LC50FM		LC50DM	6.723
NR-AR	0.348	NR-AR-LBD	0.171	NR-AhR	0.598
NR-Aromatase	0.799	NR-ER	0.383	NR-ER-LBD	0.295
NR-PPAR-gamma	0.688	SR-ARE	0.614	SR-ATAD5	0.587
SR-HSE	0.722	SR-MMP	0.901

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD05893	Coronary heart disease	1.0205817267e-03
TCMD16475	Neurodegenerative Disorders	1.0250778878e-03
TCMD01517	Androgenetic Alopecia	1.0272073082e-02
TCMD19596	Prostate cancer, familial	1.0272073082e-02
TCMD15048	Middle Cerebral Artery Occlusion	1.0565124347e-02

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