furan-3-yl-[(1R,2E,4R)-2-(2-hydroxy-2-methylpropylidene)-4-methylcyclopentyl]methanone

Details

• Internal ID: 756a2537-3e28-4daf-b8d3-6d6609501054
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: furan-3-yl-[(1R,2E,4R)-2-(2-hydroxy-2-methylpropylidene)-4-methylcyclopentyl]methanone
• InChI: InChI=1S/C15H20O3/c1-10-6-12(8-15(2,3)17)13(7-10)14(16)11-4-5-18-9-11/h4-5,8-10,13,17H,6-7H2,1-3H3/b12-8+/t10-,13+/m0/s1
• InChI Key: OIRMTEOVICFHJP-NTVZQBGLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.21
• 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	+	0.9838	98.38%
Caco-2	+	0.7979	79.79%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6680	66.80%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8795	87.95%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8771	87.71%
P-glycoprotein inhibitior	-	0.9778	97.78%
P-glycoprotein substrate	-	0.8241	82.41%
CYP3A4 substrate	+	0.5078	50.78%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.8204	82.04%
CYP3A4 inhibition	-	0.7696	76.96%
CYP2C9 inhibition	-	0.5155	51.55%
CYP2C19 inhibition	-	0.5768	57.68%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.5143	51.43%
CYP2C8 inhibition	-	0.6825	68.25%
CYP inhibitory promiscuity	+	0.6781	67.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.4202	42.02%
Eye corrosion	-	0.9379	93.79%
Eye irritation	-	0.9594	95.94%
Skin irritation	-	0.5459	54.59%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6928	69.28%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5548	55.48%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7218	72.18%
Acute Oral Toxicity (c)	III	0.5946	59.46%
Estrogen receptor binding	-	0.6590	65.90%
Androgen receptor binding	-	0.5128	51.28%
Thyroid receptor binding	+	0.5872	58.72%
Glucocorticoid receptor binding	-	0.6303	63.03%
Aromatase binding	-	0.6213	62.13%
PPAR gamma	+	0.5875	58.75%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9800	98.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.35%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.94%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.84%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.76%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.28%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	83.26%	91.49%
CHEMBL2581	P07339	Cathepsin D	80.31%	98.95%

Plants that contains it

• Eumorphia prostrata

Cross-Links

• PubChem: 162901136
• LOTUS: LTS0030367
• wikiData: Q105192715