(2R,3R)-2-[(Z)-pent-2-enyl]-3-[[(2R,3R)-3-[(Z)-4-[(2R,3R)-3-pent-4-enyloxiran-2-yl]but-2-enyl]oxiran-2-yl]methyl]oxirane

Details

• Internal ID: 14a3dcbc-a7d6-4533-b169-073595bdb4bf
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (2R,3R)-2-[(Z)-pent-2-enyl]-3-[[(2R,3R)-3-[(Z)-4-[(2R,3R)-3-pent-4-enyloxiran-2-yl]but-2-enyl]oxiran-2-yl]methyl]oxirane
• InChI: InChI=1S/C21H32O3/c1-3-5-7-11-16-17(22-16)13-9-10-14-19-21(24-19)15-20-18(23-20)12-8-6-4-2/h3,6,8-10,16-21H,1,4-5,7,11-15H2,2H3/b8-6-,10-9-/t16-,17-,18-,19-,20-,21-/m1/s1
• InChI Key: APHAGECWNARXBM-FOGGXRLKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₃
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.23514488 g/mol
• Topological Polar Surface Area (TPSA): 37.60 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.73
• H-Bond Acceptor: 3
• 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	+	0.9849	98.49%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4383	43.83%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8562	85.62%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6021	60.21%
P-glycoprotein inhibitior	-	0.5971	59.71%
P-glycoprotein substrate	-	0.8536	85.36%
CYP3A4 substrate	-	0.5078	50.78%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7536	75.36%
CYP3A4 inhibition	-	0.8957	89.57%
CYP2C9 inhibition	-	0.7864	78.64%
CYP2C19 inhibition	-	0.6647	66.47%
CYP2D6 inhibition	-	0.9303	93.03%
CYP1A2 inhibition	-	0.6125	61.25%
CYP2C8 inhibition	-	0.8173	81.73%
CYP inhibitory promiscuity	-	0.6907	69.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6163	61.63%
Eye corrosion	-	0.7070	70.70%
Eye irritation	-	0.8993	89.93%
Skin irritation	+	0.5840	58.40%
Skin corrosion	-	0.8166	81.66%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6588	65.88%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5131	51.31%
skin sensitisation	+	0.6290	62.90%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5842	58.42%
Acute Oral Toxicity (c)	III	0.8032	80.32%
Estrogen receptor binding	+	0.6901	69.01%
Androgen receptor binding	-	0.7928	79.28%
Thyroid receptor binding	-	0.5474	54.74%
Glucocorticoid receptor binding	+	0.6778	67.78%
Aromatase binding	+	0.6253	62.53%
PPAR gamma	+	0.6755	67.55%
Honey bee toxicity	-	0.8289	82.89%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8038	80.38%

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	92.49%	97.25%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.64%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.00%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.45%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.65%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	84.60%	97.79%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	84.01%	97.34%
CHEMBL3401	O75469	Pregnane X receptor	83.51%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	80.35%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162923997
• LOTUS: LTS0150558
• wikiData: Q104916291