TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI01001
Ingredient name	Humulene epoxide II
Formula	C15H24O
PubChem CID	10704181
InChIKey	QTGAEXCCAPTGLB-SGRRRNBRSA-N
IUPAC name	(1R,3E,7E,11R)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Canonical SMILES	CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C
Isomeric SMILES	C/C/1=C\CC(/C=C/C[C@@]2([C@H](O2)CC1)C)(C)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	220.18	Volume	254.401	Density	0.865
nHA	1	nHD	0	nRot	0
nRing	2	MaxRing	12	nHet	1
Eye Irritation	0.978	fChar	0	nRig	13
Flexibility	0	Stereo Centers	2	TPSA	12.53
logS	-6.0	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)	220.18	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	1	Yes
Number of Hydrogen Bond Donors (NumHDonors)	0	Yes
Wildman-Crippen LogP value (MolLogP)	5.0	No
Number of Rotatable Bonds (NumRotatableBonds)	0	Yes

Quantitative estimation of drug-likeness : 0.439

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.014	H-HT	0.377	DILI	0.046
AMES	0.005	Rat Oral Acute Toxicity	0.004	FDAMDD	0.875
Skin Sensitization	0.948	Carcinogencity	0.04	Eye Corrosion	0.974
Eye Irritation	0.978	Respiratory Toxicity	0.034	Bioconcentration Factors	3.573
IGC50	4.832	LC50FM		LC50DM	6.341
NR-AR	0.002	NR-AR-LBD	0.008	NR-AhR	0.006
NR-Aromatase	0.022	NR-ER	0.044	NR-ER-LBD	0.005
NR-PPAR-gamma	0.038	SR-ARE	0.349	SR-ATAD5	0.007
SR-HSE	0.683	SR-MMP	0.415

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD09934	Haemophilus Infections	1.0441388623e-02
TCMD19480	Primary Sj枚gren's syndrome	1.3414634409e-03
TCMD11943	Infection caused by Helicobacter pylori	1.6009681841e-03
TCMD19456	Primary malignant neoplasm of lung	1.9793071942e-02
TCMD03583	Carcinoma of lung	2.2437949599e-02

«
1
2
3
…
4
»

BACK