TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI35672
Ingredient name	Acetoside
Formula	C29H36O15
PubChem CID	44429837
InChIKey	FBSKJMQYURKNSU-QYBPYJDPSA-N
IUPAC name	[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Canonical SMILES	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Isomeric SMILES	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	624.592	Volume	586.676	Density	1.064
nHA	15	nHD	9	nRot	11
nRing	4	MaxRing	6	nHet	15
Eye Irritation	0.337	fChar	0	nRig	26
Flexibility	0.423	Stereo Centers	10	TPSA	245.29
logS	-3.0	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)	624.592	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	15	Yes
Number of Hydrogen Bond Donors (NumHDonors)	9	Yes
Wildman-Crippen LogP value (MolLogP)	0.0	No
Number of Rotatable Bonds (NumRotatableBonds)	11	Yes

Quantitative estimation of drug-likeness : 0.087

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.03	H-HT	0.305	DILI	0.632
AMES	0.564	Rat Oral Acute Toxicity	0.04	FDAMDD	0.001
Skin Sensitization	0.947	Carcinogencity	0.035	Eye Corrosion	0.003
Eye Irritation	0.337	Respiratory Toxicity	0.008	Bioconcentration Factors	1.087
IGC50	4.873	LC50FM		LC50DM	6.155
NR-AR	0.132	NR-AR-LBD	0.325	NR-AhR	0.475
NR-Aromatase	0.898	NR-ER	0.413	NR-ER-LBD	0.057
NR-PPAR-gamma	0.674	SR-ARE	0.311	SR-ATAD5	0.341
SR-HSE	0.168	SR-MMP	0.709