TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI09169
Ingredient name	NCGC00169096-02_C36H58O10_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi,18xi)-2,3,19-trihydroxy-28-oxours-12-en-28-yl]-
Formula	C36H58O10
PubChem CID	23815370
InChIKey	MLKQAGPAYHTNQQ-UJKXLRNUSA-N
IUPAC name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILES	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Isomeric SMILES	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	650.85	Volume	662.503	Density	0.982
nHA	10	nHD	7	nRot	4
nRing	6	MaxRing	22	nHet	10
Eye Irritation	0.009	fChar	0	nRig	33
Flexibility	0.121	Stereo Centers	16	TPSA	177.14
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)	650.85	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	10	Yes
Number of Hydrogen Bond Donors (NumHDonors)	7	Yes
Wildman-Crippen LogP value (MolLogP)	3.0	No
Number of Rotatable Bonds (NumRotatableBonds)	4	Yes

Quantitative estimation of drug-likeness : 0.177

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.02	H-HT	0.232	DILI	0.021
AMES	0.049	Rat Oral Acute Toxicity	0.137	FDAMDD	0.266
Skin Sensitization	0.045	Carcinogencity	0.008	Eye Corrosion	0.003
Eye Irritation	0.009	Respiratory Toxicity	0.888	Bioconcentration Factors	1.217
IGC50	5.038	LC50FM		LC50DM	6.723
NR-AR	0.494	NR-AR-LBD	0.385	NR-AhR	0.005
NR-Aromatase	0.854	NR-ER	0.13	NR-ER-LBD	0.271
NR-PPAR-gamma	0.248	SR-ARE	0.186	SR-ATAD5	0.839
SR-HSE	0.034	SR-MMP	0.919