[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate

Details

• Internal ID: a0f167ec-1160-4008-821e-7718e02fad1f
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C15H24O8/c1-5-8(4)14(20)21-6-9-10(16)11(17)12(18)15(22-9)23-13(19)7(2)3/h5,7,9-12,15-18H,6H2,1-4H3/b8-5+/t9-,10-,11+,12-,15+/m1/s1
• InChI Key: QENJDTJCMGUSOF-QIJGCHGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₈
• Molecular Weight: 332.35 g/mol
• Exact Mass: 332.14711772 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.50
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6471	64.71%
Caco-2	-	0.8320	83.20%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8541	85.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8788	87.88%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8945	89.45%
P-glycoprotein inhibitior	-	0.8413	84.13%
P-glycoprotein substrate	-	0.9483	94.83%
CYP3A4 substrate	+	0.5157	51.57%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.9202	92.02%
CYP2C9 inhibition	-	0.7586	75.86%
CYP2C19 inhibition	-	0.8210	82.10%
CYP2D6 inhibition	-	0.8808	88.08%
CYP1A2 inhibition	-	0.8764	87.64%
CYP2C8 inhibition	-	0.9324	93.24%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6811	68.11%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9010	90.10%
Skin irritation	-	0.7950	79.50%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6855	68.55%
Micronuclear	-	0.6026	60.26%
Hepatotoxicity	-	0.6294	62.94%
skin sensitisation	-	0.8103	81.03%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6461	64.61%
Acute Oral Toxicity (c)	III	0.6244	62.44%
Estrogen receptor binding	+	0.5878	58.78%
Androgen receptor binding	-	0.7519	75.19%
Thyroid receptor binding	-	0.5321	53.21%
Glucocorticoid receptor binding	-	0.5201	52.01%
Aromatase binding	-	0.7407	74.07%
PPAR gamma	-	0.6179	61.79%
Honey bee toxicity	-	0.6476	64.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8155	81.55%
Fish aquatic toxicity	+	0.7751	77.51%

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	97.02%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.67%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.57%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.37%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.27%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.16%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.95%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	84.41%	95.93%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.34%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.23%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.03%	96.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.75%	82.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.73%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.91%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.89%	97.21%

Plants that contains it

• Picradeniopsis schaffneri

Cross-Links

• PubChem: 162971345
• LOTUS: LTS0169556
• wikiData: Q105219308