TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI21514
Ingredient name	dehydrocostus lactone
Formula	C15H18O2
PubChem CID	73174
InChIKey	NETSQGRTUNRXEO-XUXIUFHCSA-N
IUPAC name	(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Canonical SMILES	C=C1CCC2C1C3C(CC(C2=C)O)C(=C)C(=O)O3
Isomeric SMILES	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	230.3	Volume	258.152	Density	0.953
nHA	3	nHD	1	nRot	0
nRing	3	MaxRing	13	nHet	3
Eye Irritation	0.871	fChar	0	nRig	19
Flexibility	0	Stereo Centers	5	TPSA	46.53
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)	230.3	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	3	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	1.0	No
Number of Rotatable Bonds (NumRotatableBonds)	0	Yes

Quantitative estimation of drug-likeness : 0.404

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.051	H-HT	0.876	DILI	0.422
AMES	0.016	Rat Oral Acute Toxicity	0.895	FDAMDD	0.976
Skin Sensitization	0.333	Carcinogencity	0.529	Eye Corrosion	0.846
Eye Irritation	0.871	Respiratory Toxicity	0.976	Bioconcentration Factors	1.066
IGC50	4.356	LC50FM		LC50DM	6.675
NR-AR	0.804	NR-AR-LBD	0.894	NR-AhR	0.679
NR-Aromatase	0.85	NR-ER	0.847	NR-ER-LBD	0.037
NR-PPAR-gamma	0.006	SR-ARE	0.917	SR-ATAD5	0.006
SR-HSE	0.459	SR-MMP	0.133

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD04466	Childhood Neuroblastoma	1.0009527932e-04
TCMD17677	Otitis	1.0019530068e-12
TCMD06744	Diabetic Foot	1.0028231320e-10
TCMD19801	Psychoses, Drug	1.0029743586e-09
TCMD10531	Herpes Labialis	1.0060613828e-16

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