3-Methyl-2-(5-oxo-2-prop-1-en-2-ylhexyl)cyclopentan-1-one

Details

• Internal ID: 30ea93fc-306c-4025-b227-a07a5b95fe38
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-methyl-2-(5-oxo-2-prop-1-en-2-ylhexyl)cyclopentan-1-one
• SMILES (Canonical): CC1CCC(=O)C1CC(CCC(=O)C)C(=C)C
• SMILES (Isomeric): CC1CCC(=O)C1CC(CCC(=O)C)C(=C)C
• InChI: InChI=1S/C15H24O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h11,13-14H,1,5-9H2,2-4H3
• InChI Key: WHTKPKGWGJXQOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7267	72.67%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6248	62.48%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.8685	86.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8920	89.20%
P-glycoprotein inhibitior	-	0.8464	84.64%
P-glycoprotein substrate	-	0.7733	77.33%
CYP3A4 substrate	+	0.5098	50.98%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7855	78.55%
CYP3A4 inhibition	-	0.8853	88.53%
CYP2C9 inhibition	-	0.8920	89.20%
CYP2C19 inhibition	-	0.7875	78.75%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.6878	68.78%
CYP2C8 inhibition	-	0.9560	95.60%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6114	61.14%
Eye corrosion	-	0.8963	89.63%
Eye irritation	+	0.8327	83.27%
Skin irritation	+	0.5705	57.05%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.8428	84.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6048	60.48%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7065	70.65%
skin sensitisation	+	0.7279	72.79%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6249	62.49%
Acute Oral Toxicity (c)	III	0.7573	75.73%
Estrogen receptor binding	-	0.7746	77.46%
Androgen receptor binding	-	0.6062	60.62%
Thyroid receptor binding	-	0.7921	79.21%
Glucocorticoid receptor binding	-	0.6364	63.64%
Aromatase binding	-	0.8053	80.53%
PPAR gamma	-	0.8414	84.14%
Honey bee toxicity	-	0.9053	90.53%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9837	98.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.00%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.45%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.30%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%

Plants that contains it

• Anaphalis lactea

Cross-Links

• PubChem: 162851598
• LOTUS: LTS0093581
• wikiData: Q105305802