Furan-3-yl-[4-methyl-2-(2-methylpropyl)cyclopent-2-en-1-yl]methanone

Details

• Internal ID: a6cdf81e-3899-4f5c-b824-aafd49e239b5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: furan-3-yl-[4-methyl-2-(2-methylpropyl)cyclopent-2-en-1-yl]methanone
• SMILES (Canonical): CC1CC(C(=C1)CC(C)C)C(=O)C2=COC=C2
• SMILES (Isomeric): CC1CC(C(=C1)CC(C)C)C(=O)C2=COC=C2
• InChI: InChI=1S/C15H20O2/c1-10(2)6-13-7-11(3)8-14(13)15(16)12-4-5-17-9-12/h4-5,7,9-11,14H,6,8H2,1-3H3
• InChI Key: GSSOFUKKBNSDGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.8705	87.05%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5084	50.84%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8632	86.32%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8446	84.46%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.7745	77.45%
CYP3A4 substrate	-	0.5206	52.06%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8029	80.29%
CYP3A4 inhibition	-	0.8738	87.38%
CYP2C9 inhibition	-	0.6415	64.15%
CYP2C19 inhibition	+	0.5081	50.81%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	+	0.5667	56.67%
CYP2C8 inhibition	-	0.8239	82.39%
CYP inhibitory promiscuity	+	0.7816	78.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.4182	41.82%
Eye corrosion	-	0.8516	85.16%
Eye irritation	-	0.8858	88.58%
Skin irritation	-	0.5345	53.45%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7380	73.80%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6306	63.06%
skin sensitisation	+	0.7271	72.71%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5508	55.08%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8231	82.31%
Acute Oral Toxicity (c)	III	0.6298	62.98%
Estrogen receptor binding	-	0.7862	78.62%
Androgen receptor binding	-	0.5946	59.46%
Thyroid receptor binding	-	0.7114	71.14%
Glucocorticoid receptor binding	-	0.7761	77.61%
Aromatase binding	-	0.7270	72.70%
PPAR gamma	-	0.7272	72.72%
Honey bee toxicity	-	0.9411	94.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9844	98.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.69%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.24%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.09%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.73%	91.11%
CHEMBL4208	P20618	Proteasome component C5	84.06%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.47%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.59%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.05%	99.17%

Plants that contains it

• Myoporum montanum

Cross-Links

• PubChem: 13969256
• LOTUS: LTS0117504
• wikiData: Q105017684