2-hydroxy-4-[2-(1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2H-furan-5-one

Details

• Internal ID: a164238e-1b67-4b6f-9855-db4f02901528
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-hydroxy-4-[2-(1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2H-furan-5-one
• InChI: InChI=1S/C15H20O4/c1-9-6-12(16)7-10(2)15(9,3)5-4-11-8-13(17)19-14(11)18/h6,8,10,13,17H,4-5,7H2,1-3H3
• InChI Key: QHGDRCJKDQPVHY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 4
• 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	+	0.9622	96.22%
Caco-2	+	0.7264	72.64%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8009	80.09%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5271	52.71%
BSEP inhibitior	-	0.6448	64.48%
P-glycoprotein inhibitior	-	0.9200	92.00%
P-glycoprotein substrate	-	0.7701	77.01%
CYP3A4 substrate	+	0.5792	57.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8941	89.41%
CYP3A4 inhibition	-	0.7040	70.40%
CYP2C9 inhibition	-	0.8875	88.75%
CYP2C19 inhibition	-	0.8531	85.31%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.6255	62.55%
CYP2C8 inhibition	-	0.8968	89.68%
CYP inhibitory promiscuity	-	0.9107	91.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9818	98.18%
Skin irritation	+	0.6632	66.32%
Skin corrosion	-	0.9102	91.02%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5731	57.31%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5297	52.97%
skin sensitisation	-	0.7905	79.05%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5168	51.68%
Acute Oral Toxicity (c)	III	0.4336	43.36%
Estrogen receptor binding	-	0.6373	63.73%
Androgen receptor binding	+	0.5631	56.31%
Thyroid receptor binding	-	0.6832	68.32%
Glucocorticoid receptor binding	-	0.5700	57.00%
Aromatase binding	+	0.6288	62.88%
PPAR gamma	-	0.4906	49.06%
Honey bee toxicity	-	0.7171	71.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	94.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.33%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.10%	86.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.63%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.23%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.92%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.41%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.76%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73798265
• LOTUS: LTS0144289
• wikiData: Q105220904