TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI05411
Ingredient name	12-epi-Teucvin
Formula	C19H20O5
PubChem CID	11771798
InChIKey	XJRMFKRYVTYFPN-MBMAUGEUSA-N
IUPAC name	(1S,5'R,8S,9R,10R)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
Canonical SMILES	CC1CC2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2
Isomeric SMILES	C[C@@H]1C[C@H]2C3=C(CCC[C@@H]3[C@@]14C[C@@H](OC4=O)C5=COC=C5)C(=O)O2

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	328.4	Volume	325.167	Density	1.009
nHA	5	nHD	0	nRot	1
nRing	5	MaxRing	11	nHet	5
Eye Irritation	0.167	fChar	0	nRig	26
Flexibility	0.038	Stereo Centers	5	TPSA	65.74
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)	328.4	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	5	Yes
Number of Hydrogen Bond Donors (NumHDonors)	0	Yes
Wildman-Crippen LogP value (MolLogP)	3.0	No
Number of Rotatable Bonds (NumRotatableBonds)	1	Yes

Quantitative estimation of drug-likeness : 0.74

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.223	H-HT	0.701	DILI	0.655
AMES	0.226	Rat Oral Acute Toxicity	0.977	FDAMDD	0.994
Skin Sensitization	0.33	Carcinogencity	0.462	Eye Corrosion	0.065
Eye Irritation	0.167	Respiratory Toxicity	0.969	Bioconcentration Factors	0.824
IGC50	4.11	LC50FM		LC50DM	6.909
NR-AR	0.926	NR-AR-LBD	0.891	NR-AhR	0.632
NR-Aromatase	0.706	NR-ER	0.788	NR-ER-LBD	0.27
NR-PPAR-gamma	0.83	SR-ARE	0.889	SR-ATAD5	0.704
SR-HSE	0.688	SR-MMP	0.84

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD10089	Hemangioblastoma	1.0057676091e-02
TCMD12282	Intestinal Pseudo-Obstruction	1.0094274209e-03
TCMD01012	African Trypanosomiasis	1.0115634766e-02
TCMD16222	Neonatal hypoglycemia	1.0115634766e-02
TCMD17173	Ocular Hypotension	1.0117631996e-02

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