2-Octa-2,7-dienyl-3-[4-(3-pentyloxiran-2-yl)but-2-enyl]oxirane

Details

• Internal ID: 1b6b38fb-e712-4d37-8be5-44d18635abdf
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: 2-octa-2,7-dienyl-3-[4-(3-pentyloxiran-2-yl)but-2-enyl]oxirane
• InChI: InChI=1S/C21H34O2/c1-3-5-7-8-9-11-15-19-21(23-19)17-13-12-16-20-18(22-20)14-10-6-4-2/h3,9,11-13,18-21H,1,4-8,10,14-17H2,2H3
• InChI Key: MUBAAGOVXHHMCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₂
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.255880323 g/mol
• Topological Polar Surface Area (TPSA): 25.10 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.6104	61.04%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.5284	52.84%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8020	80.20%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7163	71.63%
P-glycoprotein inhibitior	-	0.6109	61.09%
P-glycoprotein substrate	-	0.8409	84.09%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7536	75.36%
CYP3A4 inhibition	-	0.8789	87.89%
CYP2C9 inhibition	-	0.7855	78.55%
CYP2C19 inhibition	-	0.6494	64.94%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	+	0.6039	60.39%
CYP2C8 inhibition	-	0.6818	68.18%
CYP inhibitory promiscuity	-	0.7528	75.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6072	60.72%
Eye corrosion	+	0.4505	45.05%
Eye irritation	-	0.8800	88.00%
Skin irritation	+	0.7419	74.19%
Skin corrosion	-	0.8560	85.60%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7839	78.39%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6196	61.96%
skin sensitisation	+	0.7370	73.70%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6902	69.02%
Acute Oral Toxicity (c)	III	0.7023	70.23%
Estrogen receptor binding	+	0.6139	61.39%
Androgen receptor binding	-	0.6410	64.10%
Thyroid receptor binding	+	0.5761	57.61%
Glucocorticoid receptor binding	+	0.7367	73.67%
Aromatase binding	+	0.5557	55.57%
PPAR gamma	+	0.6292	62.92%
Honey bee toxicity	-	0.8945	89.45%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9410	94.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	97.27%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.73%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.79%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	90.66%	97.79%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	89.56%	92.38%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.40%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.81%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.59%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	84.61%	98.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.31%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.07%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.06%	91.81%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.27%	89.34%
CHEMBL2581	P07339	Cathepsin D	82.34%	98.95%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.31%	97.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.40%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72744318
• LOTUS: LTS0147948
• wikiData: Q105172035