TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI24044
Ingredient name	Garcinone C
Formula	C23H26O7
PubChem CID	44159808
InChIKey	HLOCLVMUASBDDP-UHFFFAOYSA-N
IUPAC name	1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES	CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CCC(C)(C)O)O)C
Isomeric SMILES	CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CCC(C)(C)O)O)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	414.17	Volume	421.135	Density	0.983
nHA	7	nHD	5	nRot	5
nRing	3	MaxRing	14	nHet	7
Eye Irritation	0.871	fChar	0	nRig	18
Flexibility	0.278	Stereo Centers	0	TPSA	131.36
logS	-3.0	logP		logD	2.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	414.17	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	7	Yes
Number of Hydrogen Bond Donors (NumHDonors)	5	Yes
Wildman-Crippen LogP value (MolLogP)	5.0	No
Number of Rotatable Bonds (NumRotatableBonds)	5	Yes

Quantitative estimation of drug-likeness : 0.242

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.005	H-HT	0.19	DILI	0.593
AMES	0.431	Rat Oral Acute Toxicity	0.067	FDAMDD	0.171
Skin Sensitization	0.929	Carcinogencity	0.035	Eye Corrosion	0.003
Eye Irritation	0.871	Respiratory Toxicity	0.079	Bioconcentration Factors	1.205
IGC50	4.269	LC50FM		LC50DM	5.786
NR-AR	0.007	NR-AR-LBD	0.044	NR-AhR	0.86
NR-Aromatase	0.866	NR-ER	0.847	NR-ER-LBD	0.791
NR-PPAR-gamma	0.961	SR-ARE	0.857	SR-ATAD5	0.075
SR-HSE	0.617	SR-MMP	0.957

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD19390	Primary biliary cirrhosis	1.0025336803e-02
TCMD00637	Adenocarcinoma	1.0138780573e-04
TCMD14144	Malignant neoplasm of esophagus	1.0160117806e-02
TCMD01495	Anaplastic thyroid carcinoma	1.0232449703e-03
TCMD14863	Metastatic malignant neoplasm to brain	1.0566218509e-03

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