4-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-hydroxy-2H-furan-5-one

Details

• Internal ID: 7d262fd6-d2c3-4d91-8645-133c6b7ab965
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-hydroxy-2H-furan-5-one
• InChI: InChI=1S/C15H22O3/c1-10-5-4-8-15(2,3)12(10)7-6-11-9-13(16)18-14(11)17/h9,12-13,16H,1,4-8H2,2-3H3
• InChI Key: OZOVTBHEYHQDQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.7524	75.24%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6661	66.61%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8344	83.44%
OATP1B3 inhibitior	+	0.8451	84.51%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8236	82.36%
P-glycoprotein inhibitior	-	0.9034	90.34%
P-glycoprotein substrate	-	0.9209	92.09%
CYP3A4 substrate	+	0.5833	58.33%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.8830	88.30%
CYP3A4 inhibition	-	0.7327	73.27%
CYP2C9 inhibition	-	0.7785	77.85%
CYP2C19 inhibition	-	0.7367	73.67%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.6120	61.20%
CYP2C8 inhibition	-	0.8457	84.57%
CYP inhibitory promiscuity	-	0.7994	79.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6195	61.95%
Eye corrosion	-	0.9607	96.07%
Eye irritation	-	0.8129	81.29%
Skin irritation	+	0.5337	53.37%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3860	38.60%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5301	53.01%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4740	47.40%
Acute Oral Toxicity (c)	III	0.6217	62.17%
Estrogen receptor binding	-	0.6528	65.28%
Androgen receptor binding	-	0.5909	59.09%
Thyroid receptor binding	-	0.5155	51.55%
Glucocorticoid receptor binding	+	0.6364	63.64%
Aromatase binding	-	0.6372	63.72%
PPAR gamma	+	0.6021	60.21%
Honey bee toxicity	-	0.7536	75.36%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.53%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.51%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.01%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.93%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.25%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.71%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.03%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.33%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.42%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426949
• LOTUS: LTS0245563
• wikiData: Q105203982