TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI06064
Ingredient name	5,7-Dihydroxy-3,4',8-trimethoxyflavone
Formula	C18H16O7
PubChem CID	13916278
InChIKey	RXQVMRRNRHSOTC-UHFFFAOYSA-N
IUPAC name	5,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Canonical SMILES	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
Isomeric SMILES	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	344.3	Volume	334.655	Density	1.028
nHA	7	nHD	2	nRot	4
nRing	3	MaxRing	10	nHet	7
Eye Irritation	0.708	fChar	0	nRig	18
Flexibility	0.222	Stereo Centers	0	TPSA	98.36
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)	344.3	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	7	Yes
Number of Hydrogen Bond Donors (NumHDonors)	2	Yes
Wildman-Crippen LogP value (MolLogP)	3.0	No
Number of Rotatable Bonds (NumRotatableBonds)	4	Yes

Quantitative estimation of drug-likeness : 0.751

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.015	H-HT	0.213	DILI	0.983
AMES	0.674	Rat Oral Acute Toxicity	0.339	FDAMDD	0.039
Skin Sensitization	0.31	Carcinogencity	0.139	Eye Corrosion	0.004
Eye Irritation	0.708	Respiratory Toxicity	0.257	Bioconcentration Factors	1.359
IGC50	3.805	LC50FM		LC50DM	5.723
NR-AR	0.041	NR-AR-LBD	0.118	NR-AhR	0.947
NR-Aromatase	0.898	NR-ER	0.419	NR-ER-LBD	0.806
NR-PPAR-gamma	0.917	SR-ARE	0.804	SR-ATAD5	0.788
SR-HSE	0.052	SR-MMP	0.899

Related Diseases

ID	Disease	P_value
TCMD14772	Metabolic Diseases	1.0012849713e-03
TCMD14248	Malignant Squamous Cell Neoplasm	1.0021647686e-04
TCMD13828	Lymphoma, Non-Hodgkin, Familial	1.0024428078e-03
TCMD04425	Childhood Glioblastoma	1.0028689091e-05
TCMD00680	Adenoid Cystic Carcinoma	1.0077244542e-02

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