Leucomalure

Details

• Internal ID: d2f9c398-e4e6-4179-9874-4d90957eb879
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (2S,3R)-2-[(Z)-pent-2-enyl]-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane
• InChI: InChI=1S/C21H38O2/c1-3-5-7-8-9-10-11-12-14-16-19-21(23-19)17-20-18(22-20)15-13-6-4-2/h6,13,18-21H,3-5,7-12,14-17H2,1-2H3/b13-6-/t18-,19+,20+,21-/m0/s1
• InChI Key: TWQDAGQBBAFCRD-OUNPTJBUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₈O₂
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.287180451 g/mol
• Topological Polar Surface Area (TPSA): 25.10 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• (2S,3R)-2-[(Z)-pent-2-enyl]-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.6376	63.76%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.4608	46.08%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8521	85.21%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5618	56.18%
P-glycoprotein inhibitior	-	0.7054	70.54%
P-glycoprotein substrate	-	0.8238	82.38%
CYP3A4 substrate	-	0.5391	53.91%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7536	75.36%
CYP3A4 inhibition	-	0.8722	87.22%
CYP2C9 inhibition	-	0.7940	79.40%
CYP2C19 inhibition	-	0.6898	68.98%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	+	0.5640	56.40%
CYP2C8 inhibition	-	0.8212	82.12%
CYP inhibitory promiscuity	-	0.7389	73.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6310	63.10%
Eye corrosion	-	0.6564	65.64%
Eye irritation	-	0.8146	81.46%
Skin irritation	+	0.6670	66.70%
Skin corrosion	-	0.9058	90.58%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6466	64.66%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.6476	64.76%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5872	58.72%
Acute Oral Toxicity (c)	III	0.5935	59.35%
Estrogen receptor binding	-	0.4760	47.60%
Androgen receptor binding	-	0.7114	71.14%
Thyroid receptor binding	-	0.5054	50.54%
Glucocorticoid receptor binding	+	0.5683	56.83%
Aromatase binding	-	0.6107	61.07%
PPAR gamma	-	0.5544	55.44%
Honey bee toxicity	-	0.9431	94.31%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8004	80.04%
Fish aquatic toxicity	+	0.8764	87.64%

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	95.02%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	93.33%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.53%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	91.72%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.05%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.24%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.51%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.96%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.90%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.16%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.64%	94.73%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.12%	90.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.17%	89.34%
CHEMBL2581	P07339	Cathepsin D	81.13%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.10%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.97%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.70%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11198076
• LOTUS: LTS0040624
• wikiData: Q105266005