TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI22384
Ingredient name	Dolichodial
Formula	C10H14O2
PubChem CID	442422
InChIKey	BORBLDJNKYHVJP-FXBDTBDDSA-N
IUPAC name	(1R,2S,5S)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde
Canonical SMILES	CC1CCC(C1C=O)C(=C)C=O
Isomeric SMILES	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	166.22	Volume	182.631	Density	0.909
nHA	2	nHD	0	nRot	3
nRing	1	MaxRing	5	nHet	2
Eye Irritation	0.988	fChar	0	nRig	8
Flexibility	0.375	Stereo Centers	3	TPSA	34.14
logS	-2.0	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)	166.22	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	2	Yes
Number of Hydrogen Bond Donors (NumHDonors)	0	Yes
Wildman-Crippen LogP value (MolLogP)	1.0	No
Number of Rotatable Bonds (NumRotatableBonds)	3	Yes

Quantitative estimation of drug-likeness : 0.471

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.008	H-HT	0.044	DILI	0.643
AMES	0.957	Rat Oral Acute Toxicity	0.183	FDAMDD	0.415
Skin Sensitization	0.965	Carcinogencity	0.866	Eye Corrosion	0.985
Eye Irritation	0.988	Respiratory Toxicity	0.981	Bioconcentration Factors	0.485
IGC50	4.509	LC50FM		LC50DM	4.559
NR-AR	0.357	NR-AR-LBD	0.939	NR-AhR	0.005
NR-Aromatase	0.606	NR-ER	0.763	NR-ER-LBD	0.662
NR-PPAR-gamma	0.877	SR-ARE	0.953	SR-ATAD5	0.009
SR-HSE	0.797	SR-MMP	0.681

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD17175	Ocular Melanoma	1.0132643825e-03
TCMD15542	mucosal melanoma	1.0703027095e-03
TCMD21601	Skin Benign Neoplasm	1.0703027095e-03
TCMD19456	Primary malignant neoplasm of lung	1.0795029316e-02
TCMD06534	Desmoplastic/nodular Medulloblastoma	1.0822531382e-04

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