TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI00235
Ingredient name	(2R)-2alpha-(3,4,5-Trihydroxyphenyl)-4alpha-(2,4,6-trihydroxyphenyl)chroman-3beta,5,7-triol
Formula	C21H18O10
PubChem CID	21626721
InChIKey	FNEBVYZAXMQESG-HLAWJBBLSA-N
IUPAC name	(2R,3S,4R)-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Canonical SMILES	C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O
Isomeric SMILES	C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@@H](C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	430.365	Volume	401.72	Density	1.071
nHA	10	nHD	9	nRot	2
nRing	4	MaxRing	10	nHet	10
Eye Irritation	0.934	fChar	0	nRig	23
Flexibility	0.087	Stereo Centers	3	TPSA	191.3
logS	-4.0	logP		logD	0.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	430.365	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	10	Yes
Number of Hydrogen Bond Donors (NumHDonors)	9	Yes
Wildman-Crippen LogP value (MolLogP)	1.0	No
Number of Rotatable Bonds (NumRotatableBonds)	2	Yes

Quantitative estimation of drug-likeness : 0.272

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.152	H-HT	0.186	DILI	0.649
AMES	0.264	Rat Oral Acute Toxicity	0.068	FDAMDD	0.686
Skin Sensitization	0.966	Carcinogencity	0.023	Eye Corrosion	0.003
Eye Irritation	0.934	Respiratory Toxicity	0.031	Bioconcentration Factors	1.128
IGC50	4.226	LC50FM		LC50DM	5.959
NR-AR	0.022	NR-AR-LBD	0.133	NR-AhR	0.875
NR-Aromatase	0.8	NR-ER	0.946	NR-ER-LBD	0.992
NR-PPAR-gamma	0.267	SR-ARE	0.596	SR-ATAD5	0.027
SR-HSE	0.933	SR-MMP	0.984