TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI32100
Ingredient name	8-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,5-dihydroxy-3-methoxyxanthen-9-one
Formula	C25H28O14
PubChem CID	72803945
InChIKey	UWCZJBNKNPGDFT-UHFFFAOYSA-N
IUPAC name	8-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,5-dihydroxy-3-methoxyxanthen-9-one
Canonical SMILES	CC1C(C(C(C(O1)OC2C(C(COC2OC3=C4C(=C(C=C3)O)OC5=CC(=CC(=C5C4=O)O)OC)O)O)O)O)O
Isomeric SMILES	CC1C(C(C(C(O1)OC2C(C(COC2OC3=C4C(=C(C=C3)O)OC5=CC(=CC(=C5C4=O)O)OC)O)O)O)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	552.485	Volume	502.782	Density	1.098
nHA	14	nHD	7	nRot	5
nRing	5	MaxRing	14	nHet	14
Eye Irritation	0.009	fChar	0	nRig	29
Flexibility	0.172	Stereo Centers	9	TPSA	217.97
logS	-4.0	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)	552.485	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	14	Yes
Number of Hydrogen Bond Donors (NumHDonors)	7	Yes
Wildman-Crippen LogP value (MolLogP)	0.0	No
Number of Rotatable Bonds (NumRotatableBonds)	5	Yes

Quantitative estimation of drug-likeness : 0.19

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.006	H-HT	0.123	DILI	0.979
AMES	0.815	Rat Oral Acute Toxicity	0.029	FDAMDD	0.012
Skin Sensitization	0.024	Carcinogencity	0.679	Eye Corrosion	0.003
Eye Irritation	0.009	Respiratory Toxicity	0.025	Bioconcentration Factors	0.944
IGC50	3.887	LC50FM		LC50DM	5.448
NR-AR	0.393	NR-AR-LBD	0.386	NR-AhR	0.891
NR-Aromatase	0.899	NR-ER	0.111	NR-ER-LBD	0.038
NR-PPAR-gamma	0.955	SR-ARE	0.346	SR-ATAD5	0.434
SR-HSE	0.076	SR-MMP	0.462