[5-Hydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate

Details

• Internal ID: de82f3e4-b41f-46cf-bc91-033afbc8f22e
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [5-hydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C(C)C)CO)O)OC(=O)C(C)C)OC(=O)C(C)C
• SMILES (Isomeric): CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C(C)C)CO)O)OC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C34H58O15/c1-8-9-10-11-12-13-14-15-24(37)43-17-23-27(45-30(40)19(2)3)28(46-31(41)20(4)5)26(39)33(44-23)49-34(18-36)29(47-32(42)21(6)7)25(38)22(16-35)48-34/h19-23,25-29,33,35-36,38-39H,8-18H2,1-7H3
• InChI Key: HBFPKUIUAOFNII-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₈O₁₅
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.37757114 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 15
• H-Bond Donor: 4
• Rotatable Bonds: 20

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	-	0.8585	85.85%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6313	63.13%
P-glycoprotein inhibitior	+	0.7287	72.87%
P-glycoprotein substrate	-	0.6302	63.02%
CYP3A4 substrate	+	0.6472	64.72%
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	-	0.6147	61.47%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6661	66.61%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9086	90.86%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4947	49.47%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5897	58.97%
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	-	0.6587	65.87%
Acute Oral Toxicity (c)	III	0.5448	54.48%
Estrogen receptor binding	+	0.7684	76.84%
Androgen receptor binding	+	0.5724	57.24%
Thyroid receptor binding	-	0.5523	55.23%
Glucocorticoid receptor binding	+	0.6792	67.92%
Aromatase binding	+	0.6358	63.58%
PPAR gamma	+	0.6083	60.83%
Honey bee toxicity	-	0.7585	75.85%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6291	62.91%
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	98.05%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	97.58%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	96.39%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.25%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	95.53%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.44%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	93.92%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.91%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.47%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.08%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.59%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.97%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.47%	97.25%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.90%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.74%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.23%	94.80%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.99%	82.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.67%	91.81%
CHEMBL3401	O75469	Pregnane X receptor	87.38%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.29%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.17%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.05%	91.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.69%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.78%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.78%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.25%	92.32%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.02%	97.09%
CHEMBL2885	P07451	Carbonic anhydrase III	84.98%	87.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.54%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.17%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL3180	O00748	Carboxylesterase 2	83.76%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.98%	90.17%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.75%	99.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.25%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.10%	96.00%

Plants that contains it

• Solanum berthaultii

Cross-Links

• PubChem: 163038598
• LOTUS: LTS0223119
• wikiData: Q105025266