1-[2-(Furan-3-yl)-5-methylcyclopent-2-en-1-yl]-3-methylbutan-1-one

Details

• Internal ID: aecf1084-f210-4c64-9269-1ef8f151dd91
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 1-[2-(furan-3-yl)-5-methylcyclopent-2-en-1-yl]-3-methylbutan-1-one
• SMILES (Canonical): CC1CC=C(C1C(=O)CC(C)C)C2=COC=C2
• SMILES (Isomeric): CC1CC=C(C1C(=O)CC(C)C)C2=COC=C2
• InChI: InChI=1S/C15H20O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h5-7,9-11,15H,4,8H2,1-3H3
• InChI Key: UJBABOUNEFANNJ-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: 3.10
• Atomic LogP (AlogP): 3.93
• 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	+	0.9965	99.65%
Caco-2	+	0.8360	83.60%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5860	58.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.8635	86.35%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6975	69.75%
P-glycoprotein inhibitior	-	0.9468	94.68%
P-glycoprotein substrate	-	0.7814	78.14%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.7763	77.63%
CYP3A4 inhibition	-	0.9359	93.59%
CYP2C9 inhibition	-	0.6835	68.35%
CYP2C19 inhibition	-	0.5465	54.65%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.6267	62.67%
CYP2C8 inhibition	-	0.8233	82.33%
CYP inhibitory promiscuity	+	0.7722	77.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7017	70.17%
Carcinogenicity (trinary)	Non-required	0.4204	42.04%
Eye corrosion	-	0.8919	89.19%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.5545	55.45%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3745	37.45%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6679	66.79%
skin sensitisation	+	0.8269	82.69%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5508	55.08%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7012	70.12%
Acute Oral Toxicity (c)	III	0.6907	69.07%
Estrogen receptor binding	-	0.8753	87.53%
Androgen receptor binding	+	0.5751	57.51%
Thyroid receptor binding	-	0.6095	60.95%
Glucocorticoid receptor binding	-	0.8284	82.84%
Aromatase binding	-	0.7701	77.01%
PPAR gamma	-	0.7645	76.45%
Honey bee toxicity	-	0.9205	92.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9401	94.01%

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	98.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.06%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.72%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.64%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.54%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.89%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.94%	95.56%

Plants that contains it

• Myoporum tenuifolium

Cross-Links

• PubChem: 162920890
• LOTUS: LTS0181839
• wikiData: Q105273836