TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI00648
Ingredient name	(1S,7R,8aS)-1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carbaldehyde
Formula	C15H22O
PubChem CID	14779593
InChIKey	BEDIGDJDGGJUFI-ZOWXZIJZSA-N
IUPAC name	(1S,7R,8aS)-1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carbaldehyde
Canonical SMILES	CC1CCC2=C(CCC(CC12)C(=C)C)C=O
Isomeric SMILES	C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C=O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	218.33	Volume	251.764	Density	0.867
nHA	1	nHD	0	nRot	2
nRing	2	MaxRing	10	nHet	1
Eye Irritation	0.93	fChar	0	nRig	13
Flexibility	0.154	Stereo Centers	3	TPSA	17.07
logS	-5.0	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)	218.33	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)	2	Yes

Quantitative estimation of drug-likeness : 0.507

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.031	H-HT	0.23	DILI	0.431
AMES	0.02	Rat Oral Acute Toxicity	0.009	FDAMDD	0.911
Skin Sensitization	0.935	Carcinogencity	0.691	Eye Corrosion	0.897
Eye Irritation	0.93	Respiratory Toxicity	0.95	Bioconcentration Factors	1.974
IGC50	4.008	LC50FM		LC50DM	5.073
NR-AR	0.27	NR-AR-LBD	0.694	NR-AhR	0.008
NR-Aromatase	0.617	NR-ER	0.19	NR-ER-LBD	0.172
NR-PPAR-gamma	0.092	SR-ARE	0.305	SR-ATAD5	0.011
SR-HSE	0.273	SR-MMP	0.054

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD19606	Prostate carcinoma	1.0030757586e-05
TCMD10450	Hereditary Nonpolyposis Colorectal Neoplasms	1.0080900566e-02
TCMD13224	Leukemia, Radiation-Induced	1.0080900566e-02
TCMD22584	Substance Dependence	1.0080900566e-02
TCMD20384	Renal fibrosis	1.0099109744e-03

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