2-Pent-2-enyl-3-[7-(3-pent-4-enyloxiran-2-yl)hepta-2,5-dienyl]oxirane

Details

• Internal ID: 3251ef2f-89bb-40ad-aeae-bea58fe5c9d2
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: 2-pent-2-enyl-3-[7-(3-pent-4-enyloxiran-2-yl)hepta-2,5-dienyl]oxirane
• SMILES (Canonical): CCC=CCC1C(O1)CC=CCC=CCC2C(O2)CCCC=C
• SMILES (Isomeric): CCC=CCC1C(O1)CC=CCC=CCC2C(O2)CCCC=C
• InChI: InChI=1S/C21H32O2/c1-3-5-10-14-18-20(22-18)16-12-8-7-9-13-17-21-19(23-21)15-11-6-4-2/h3,6,8-9,11-13,18-21H,1,4-5,7,10,14-17H2,2H3
• InChI Key: ZOVXNMVFZTXOOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₂
• Molecular Weight: 316.50 g/mol
• Exact Mass: 316.240230259 g/mol
• Topological Polar Surface Area (TPSA): 25.10 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.5402	54.02%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.4694	46.94%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8059	80.59%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6362	63.62%
P-glycoprotein inhibitior	-	0.5648	56.48%
P-glycoprotein substrate	-	0.8767	87.67%
CYP3A4 substrate	-	0.5224	52.24%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7536	75.36%
CYP3A4 inhibition	-	0.9212	92.12%
CYP2C9 inhibition	-	0.7858	78.58%
CYP2C19 inhibition	-	0.6689	66.89%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.5431	54.31%
CYP2C8 inhibition	-	0.7844	78.44%
CYP inhibitory promiscuity	-	0.6989	69.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5799	57.99%
Eye corrosion	+	0.4757	47.57%
Eye irritation	-	0.8254	82.54%
Skin irritation	+	0.6250	62.50%
Skin corrosion	-	0.8255	82.55%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7571	75.71%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5131	51.31%
skin sensitisation	+	0.7602	76.02%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4917	49.17%
Acute Oral Toxicity (c)	III	0.8203	82.03%
Estrogen receptor binding	+	0.5851	58.51%
Androgen receptor binding	-	0.7836	78.36%
Thyroid receptor binding	-	0.5142	51.42%
Glucocorticoid receptor binding	-	0.4774	47.74%
Aromatase binding	-	0.4844	48.44%
PPAR gamma	-	0.4924	49.24%
Honey bee toxicity	-	0.8705	87.05%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7405	74.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.29%	97.25%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	92.06%	90.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.61%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	84.02%	94.73%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.52%	92.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.10%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.83%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.60%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	80.70%	97.79%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.62%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72744316
• LOTUS: LTS0027171
• wikiData: Q105380739