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

Details

• Internal ID: b878312e-7bf6-4853-9fd3-0886956cc1d9
• 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-methylbutanoyloxy)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)CC)OC(=O)C(C)CC
• 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)CC)OC(=O)C(C)CC
• InChI: InChI=1S/C36H62O15/c1-8-11-12-13-14-15-16-17-26(39)45-19-25-29(47-33(43)22(6)9-2)30(48-34(44)23(7)10-3)28(41)35(46-25)51-36(20-38)31(49-32(42)21(4)5)27(40)24(18-37)50-36/h21-25,27-31,35,37-38,40-41H,8-20H2,1-7H3
• InChI Key: FCBUZDHDEYIZQS-UHFFFAOYSA-N
• Popularity: 0 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: 5.20
• 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	-	0.8564	85.64%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7053	70.53%
P-glycoprotein inhibitior	+	0.7341	73.41%
P-glycoprotein substrate	-	0.5529	55.29%
CYP3A4 substrate	+	0.6600	66.00%
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	+	0.4692	46.92%
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	-	0.9068	90.68%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.8454	84.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5647	56.47%
skin sensitisation	-	0.9353	93.53%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6892	68.92%
Acute Oral Toxicity (c)	III	0.5448	54.48%
Estrogen receptor binding	+	0.7718	77.18%
Androgen receptor binding	+	0.6344	63.44%
Thyroid receptor binding	-	0.5615	56.15%
Glucocorticoid receptor binding	+	0.6822	68.22%
Aromatase binding	+	0.6365	63.65%
PPAR gamma	+	0.5982	59.82%
Honey bee toxicity	-	0.7519	75.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6191	61.91%
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	98.18%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	97.58%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	97.26%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.64%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.65%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	95.44%	92.50%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.07%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.88%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.19%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.08%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.80%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.57%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.61%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.90%	83.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.62%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	90.12%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.99%	82.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.92%	91.81%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.85%	95.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.45%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.69%	91.24%
CHEMBL2885	P07451	Carbonic anhydrase III	86.57%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.78%	93.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.66%	92.32%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.64%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.52%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.54%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.17%	95.50%
CHEMBL3180	O00748	Carboxylesterase 2	83.76%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.50%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.93%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.04%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.61%	96.77%

Plants that contains it

• Solanum berthaultii

Cross-Links

• PubChem: 163057483
• LOTUS: LTS0237871
• wikiData: Q104993070