[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-methylbutanoyl]oxy-2-[[(2R)-2-methylbutanoyl]oxymethyl]oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate

Details

• Internal ID: 474ecc7a-7310-4146-9198-1e5c86a9d1bb
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-methylbutanoyl]oxy-2-[[(2R)-2-methylbutanoyl]oxymethyl]oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
• InChI: InChI=1S/C36H62O15/c1-8-11-12-13-14-15-16-17-26(39)47-30-29(48-32(42)21(4)5)27(40)24(18-37)46-35(30)51-36(20-45-33(43)22(6)9-2)31(28(41)25(19-38)50-36)49-34(44)23(7)10-3/h21-25,27-31,35,37-38,40-41H,8-20H2,1-7H3/t22-,23-,24-,25-,27-,28-,29+,30-,31+,35-,36+/m1/s1
• InChI Key: YFQNZOWYPJHOIM-UVGZEBSCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₅
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.40887127 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 15
• H-Bond Donor: 4
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5733	57.33%
Caco-2	-	0.8470	84.70%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8109	81.09%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8729	87.29%
P-glycoprotein inhibitior	+	0.7239	72.39%
P-glycoprotein substrate	-	0.5353	53.53%
CYP3A4 substrate	+	0.6590	65.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8909	89.09%
CYP3A4 inhibition	-	0.5942	59.42%
CYP2C9 inhibition	-	0.8255	82.55%
CYP2C19 inhibition	-	0.8274	82.74%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.9039	90.39%
CYP2C8 inhibition	+	0.5638	56.38%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6661	66.61%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9109	91.09%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4189	41.89%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5894	58.94%
skin sensitisation	-	0.9353	93.53%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5879	58.79%
Acute Oral Toxicity (c)	III	0.5448	54.48%
Estrogen receptor binding	+	0.7432	74.32%
Androgen receptor binding	+	0.7058	70.58%
Thyroid receptor binding	-	0.5891	58.91%
Glucocorticoid receptor binding	+	0.7180	71.80%
Aromatase binding	+	0.6505	65.05%
PPAR gamma	+	0.5869	58.69%
Honey bee toxicity	-	0.7316	73.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5957	59.57%
Fish aquatic toxicity	+	0.8969	89.69%

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	98.87%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	98.45%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	97.82%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.51%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.89%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	95.59%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.22%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.00%	97.29%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	93.49%	82.50%
CHEMBL230	P35354	Cyclooxygenase-2	93.03%	89.63%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.44%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.70%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.17%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.24%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.71%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	87.03%	91.19%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.44%	92.32%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.17%	94.33%
CHEMBL3180	O00748	Carboxylesterase 2	85.67%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.46%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.75%	95.50%
CHEMBL2885	P07451	Carbonic anhydrase III	84.39%	87.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.94%	97.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.89%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.88%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.81%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.81%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.67%	83.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.04%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.81%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	82.48%	98.10%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.92%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.52%	94.73%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.39%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.17%	92.08%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.03%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%

Plants that contains it

• Fumaria parviflora
• Physalis nicandroides

Cross-Links

• PubChem: 162987609
• LOTUS: LTS0200647
• wikiData: Q105024918