4-[3,3-Dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate

Details

• Internal ID: 0cb71322-948d-4485-97f7-fb71d96b6236
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 4-[3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
• SMILES (Canonical): CC(=O)CCC1C(CC1(C)C)C(=C)CCCOC(=O)C
• SMILES (Isomeric): CC(=O)CCC1C(CC1(C)C)C(=C)CCCOC(=O)C
• InChI: InChI=1S/C17H28O3/c1-12(7-6-10-20-14(3)19)15-11-17(4,5)16(15)9-8-13(2)18/h15-16H,1,6-11H2,2-5H3
• InChI Key: SEVDEWFDYJQPGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.6929	69.29%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8630	86.30%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.8395	83.95%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7620	76.20%
P-glycoprotein inhibitior	-	0.6720	67.20%
P-glycoprotein substrate	-	0.8070	80.70%
CYP3A4 substrate	+	0.6058	60.58%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8770	87.70%
CYP3A4 inhibition	-	0.6255	62.55%
CYP2C9 inhibition	-	0.7403	74.03%
CYP2C19 inhibition	-	0.7149	71.49%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.7171	71.71%
CYP2C8 inhibition	-	0.7947	79.47%
CYP inhibitory promiscuity	-	0.7801	78.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6650	66.50%
Carcinogenicity (trinary)	Warning	0.5055	50.55%
Eye corrosion	-	0.9189	91.89%
Eye irritation	+	0.6277	62.77%
Skin irritation	+	0.4920	49.20%
Skin corrosion	-	0.9857	98.57%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4620	46.20%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5180	51.80%
skin sensitisation	+	0.6281	62.81%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7216	72.16%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7990	79.90%
Acute Oral Toxicity (c)	III	0.6925	69.25%
Estrogen receptor binding	-	0.6848	68.48%
Androgen receptor binding	-	0.6354	63.54%
Thyroid receptor binding	-	0.6943	69.43%
Glucocorticoid receptor binding	+	0.5829	58.29%
Aromatase binding	-	0.7948	79.48%
PPAR gamma	-	0.6434	64.34%
Honey bee toxicity	-	0.8105	81.05%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9968	99.68%

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	98.23%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.06%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.10%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	92.70%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.65%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.71%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.17%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.02%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.42%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.60%	96.38%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.41%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.89%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.11%	97.09%

Plants that contains it

• Achillea odorata

Cross-Links

• PubChem: 14682850
• LOTUS: LTS0094495
• wikiData: Q105251546