TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI30300
Ingredient name	Obovatin
Formula	C20H18O4
PubChem CID	13940733
InChIKey	VYVZELWVPQMZDE-INIZCTEOSA-N
IUPAC name	(2S)-5-hydroxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
Canonical SMILES	CC1(C=CC2=C(O1)C=C(C3=C2OC(CC3=O)C4=CC=CC=C4)O)C
Isomeric SMILES	CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	322.12	Volume	334.32	Density	0.964
nHA	4	nHD	1	nRot	1
nRing	4	MaxRing	14	nHet	4
Eye Irritation	0.46	fChar	0	nRig	23
Flexibility	0.043	Stereo Centers	1	TPSA	55.76
logS	-4.0	logP		logD	4.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	322.12	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	4	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	5.0	No
Number of Rotatable Bonds (NumRotatableBonds)	1	Yes

Quantitative estimation of drug-likeness : 0.851

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.066	H-HT	0.822	DILI	0.944
AMES	0.119	Rat Oral Acute Toxicity	0.941	FDAMDD	0.826
Skin Sensitization	0.524	Carcinogencity	0.869	Eye Corrosion	0.003
Eye Irritation	0.46	Respiratory Toxicity	0.935	Bioconcentration Factors	1.104
IGC50	4.809	LC50FM		LC50DM	6.831
NR-AR	0.004	NR-AR-LBD	0.59	NR-AhR	0.949
NR-Aromatase	0.778	NR-ER	0.69	NR-ER-LBD	0.802
NR-PPAR-gamma	0.939	SR-ARE	0.739	SR-ATAD5	0.674
SR-HSE	0.829	SR-MMP	0.921

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD07232	Dyslipidemias	1.0047617780e-02
TCMD18191	Parotid Neoplasms	1.0047978103e-02
TCMD18112	Paraquat lung	1.0133959112e-02
TCMD02023	Asthma, Aspirin-Induced	1.0154318476e-03
TCMD05422	Complex partial seizures	1.0154318476e-03

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