2-Methyl-5-[1-(4-methylfuran-2-yl)propan-2-yl]cyclohex-2-en-1-one

Details

• Internal ID: be0567b3-01a8-4c9f-b15e-48902e6de224
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-5-[1-(4-methylfuran-2-yl)propan-2-yl]cyclohex-2-en-1-one
• SMILES (Canonical): CC1=CCC(CC1=O)C(C)CC2=CC(=CO2)C
• SMILES (Isomeric): CC1=CCC(CC1=O)C(C)CC2=CC(=CO2)C
• InChI: InChI=1S/C15H20O2/c1-10-6-14(17-9-10)7-12(3)13-5-4-11(2)15(16)8-13/h4,6,9,12-13H,5,7-8H2,1-3H3
• InChI Key: KGKQKGYHFBZNEI-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: 3.40
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9205	92.05%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5650	56.50%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6897	68.97%
P-glycoprotein inhibitior	-	0.9102	91.02%
P-glycoprotein substrate	-	0.8361	83.61%
CYP3A4 substrate	-	0.5330	53.30%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8479	84.79%
CYP3A4 inhibition	-	0.6794	67.94%
CYP2C9 inhibition	-	0.8332	83.32%
CYP2C19 inhibition	-	0.5117	51.17%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	+	0.5148	51.48%
CYP2C8 inhibition	-	0.8964	89.64%
CYP inhibitory promiscuity	+	0.6557	65.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7917	79.17%
Carcinogenicity (trinary)	Non-required	0.4986	49.86%
Eye corrosion	-	0.9483	94.83%
Eye irritation	-	0.9012	90.12%
Skin irritation	+	0.5088	50.88%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7775	77.75%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.7491	74.91%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6929	69.29%
Acute Oral Toxicity (c)	III	0.6009	60.09%
Estrogen receptor binding	-	0.7278	72.78%
Androgen receptor binding	-	0.5209	52.09%
Thyroid receptor binding	-	0.6896	68.96%
Glucocorticoid receptor binding	-	0.6484	64.84%
Aromatase binding	-	0.6112	61.12%
PPAR gamma	-	0.6240	62.40%
Honey bee toxicity	-	0.8235	82.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.63%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.70%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.54%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.45%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.00%	90.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.92%	93.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.32%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	82.00%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.68%	94.80%
CHEMBL4072	P07858	Cathepsin B	80.04%	93.67%

Plants that contains it

• Abies lasiocarpa

Cross-Links

• PubChem: 14396632
• LOTUS: LTS0007901
• wikiData: Q104396205