TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI03393
Ingredient name	1,2,4,6-Tetragalloylglucose
Formula	C34H28O22
PubChem CID	11297287
InChIKey	YXZYFHXWEOAXLF-UGAZNADUSA-N
IUPAC name	[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Canonical SMILES	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Isomeric SMILES	C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	788.6	Volume	705.039	Density	1.118
nHA	22	nHD	13	nRot	13
nRing	5	MaxRing	6	nHet	22
Eye Irritation	0.952	fChar	0	nRig	34
Flexibility	0.382	Stereo Centers	5	TPSA	377.42
logS	-3.0	logP		logD	1.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	788.6	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	22	Yes
Number of Hydrogen Bond Donors (NumHDonors)	13	Yes
Wildman-Crippen LogP value (MolLogP)	2.0	No
Number of Rotatable Bonds (NumRotatableBonds)	13	Yes

Quantitative estimation of drug-likeness : 0.063

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.298	H-HT	0.093	DILI	0.975
AMES	0.062	Rat Oral Acute Toxicity	0.0	FDAMDD	0.003
Skin Sensitization	0.975	Carcinogencity	0.014	Eye Corrosion	0.003
Eye Irritation	0.952	Respiratory Toxicity	0.001	Bioconcentration Factors	0.862
IGC50	3.999	LC50FM		LC50DM	5.931
NR-AR	0.004	NR-AR-LBD	0.05	NR-AhR	0.514
NR-Aromatase	0.434	NR-ER	0.705	NR-ER-LBD	0.996
NR-PPAR-gamma	0.214	SR-ARE	0.057	SR-ATAD5	0.064
SR-HSE	0.792	SR-MMP	0.962