furan-3-yl-[(1S,2R,4R)-2-hydroxy-4-methyl-2-(2-methylpropyl)cyclopentyl]methanone

Details

• Internal ID: 4f58a66e-f1e3-4b29-8276-d20c645befb2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: furan-3-yl-[(1S,2R,4R)-2-hydroxy-4-methyl-2-(2-methylpropyl)cyclopentyl]methanone
• SMILES (Canonical): CC1CC(C(C1)(CC(C)C)O)C(=O)C2=COC=C2
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@](C1)(CC(C)C)O)C(=O)C2=COC=C2
• InChI: InChI=1S/C15H22O3/c1-10(2)7-15(17)8-11(3)6-13(15)14(16)12-4-5-18-9-12/h4-5,9-11,13,17H,6-8H2,1-3H3/t11-,13-,15-/m1/s1
• InChI Key: UKXCRZBNQMXXFP-UXIGCNINSA-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): 50.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.8929	89.29%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7642	76.42%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9022	90.22%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8651	86.51%
P-glycoprotein inhibitior	-	0.9308	93.08%
P-glycoprotein substrate	-	0.6227	62.27%
CYP3A4 substrate	+	0.5293	52.93%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.8028	80.28%
CYP3A4 inhibition	-	0.7727	77.27%
CYP2C9 inhibition	-	0.6871	68.71%
CYP2C19 inhibition	-	0.6378	63.78%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.8578	85.78%
CYP2C8 inhibition	-	0.8496	84.96%
CYP inhibitory promiscuity	-	0.8848	88.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5565	55.65%
Eye corrosion	-	0.9663	96.63%
Eye irritation	-	0.8936	89.36%
Skin irritation	-	0.6515	65.15%
Skin corrosion	-	0.9061	90.61%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4701	47.01%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6380	63.80%
skin sensitisation	-	0.5596	55.96%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6430	64.30%
Acute Oral Toxicity (c)	III	0.5250	52.50%
Estrogen receptor binding	+	0.5441	54.41%
Androgen receptor binding	-	0.5995	59.95%
Thyroid receptor binding	-	0.5720	57.20%
Glucocorticoid receptor binding	-	0.7255	72.55%
Aromatase binding	-	0.7064	70.64%
PPAR gamma	-	0.5953	59.53%
Honey bee toxicity	-	0.9061	90.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9011	90.11%

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	95.44%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.97%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.13%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.38%	91.11%
CHEMBL4208	P20618	Proteasome component C5	87.15%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.12%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.68%	86.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.52%	85.31%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.34%	94.80%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.04%	83.10%

Plants that contains it

• Myoporum montanum

Cross-Links

• PubChem: 13969254
• LOTUS: LTS0255566
• wikiData: Q105274956