[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate

Details

• Internal ID: 85c9a633-09e1-4d0c-8634-e51c69fe9b2d
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
• InChI: InChI=1S/C96H186O13/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-34-40-46-52-58-64-70-76-84(94(105)106-80-87-89(100)91(102)93(104)96(108-87)109-95-92(103)90(101)88(99)86(79-97)107-95)85(98)77-71-65-59-53-47-41-35-29-33-39-45-51-57-63-69-75-83-78-82(83)74-68-62-56-50-44-38-32-28-31-37-43-49-55-61-67-73-81(3)72-66-60-54-48-42-36-30-21-19-17-15-13-11-9-7-5-2/h81-93,95-104H,4-80H2,1-3H3/t81?,82?,83?,84?,85?,86-,87-,88-,89-,90+,91+,92-,93-,95-,96-/m1/s1
• InChI Key: MJNVUJRPDUSMCA-ZOIVCJDXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₆H₁₈₆O₁₃
• Molecular Weight: 1548.50 g/mol
• Exact Mass: 1548.39270082 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 37.40
• Atomic LogP (AlogP): 25.31
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 83

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6460	64.60%
Caco-2	-	0.8589	85.89%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7887	78.87%
OATP2B1 inhibitior	-	0.5711	57.11%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.8648	86.48%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6522	65.22%
P-glycoprotein inhibitior	+	0.6965	69.65%
P-glycoprotein substrate	-	0.6378	63.78%
CYP3A4 substrate	+	0.6519	65.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8932	89.32%
CYP3A4 inhibition	-	0.6231	62.31%
CYP2C9 inhibition	-	0.8713	87.13%
CYP2C19 inhibition	-	0.8434	84.34%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.8904	89.04%
CYP2C8 inhibition	-	0.6918	69.18%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7323	73.23%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8911	89.11%
Skin irritation	-	0.7775	77.75%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6621	66.21%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6916	69.16%
skin sensitisation	-	0.9244	92.44%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7979	79.79%
Acute Oral Toxicity (c)	III	0.5818	58.18%
Estrogen receptor binding	+	0.7514	75.14%
Androgen receptor binding	+	0.6463	64.63%
Thyroid receptor binding	-	0.6240	62.40%
Glucocorticoid receptor binding	-	0.5064	50.64%
Aromatase binding	+	0.6014	60.14%
PPAR gamma	+	0.5910	59.10%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5972	59.72%
Fish aquatic toxicity	+	0.8155	81.55%

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	99.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.36%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.12%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.25%	96.61%
CHEMBL2581	P07339	Cathepsin D	95.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.11%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	94.93%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.56%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.40%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	94.12%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.98%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.95%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.65%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.88%	96.95%
CHEMBL299	P17252	Protein kinase C alpha	88.44%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.59%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.52%	91.81%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.52%	92.32%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.50%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.41%	82.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.19%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.57%	94.73%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.29%	97.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.79%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.60%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	84.18%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.15%	97.21%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.69%	80.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.58%	85.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.34%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.33%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.00%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.63%	90.17%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.63%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101347591
• LOTUS: LTS0172035
• wikiData: Q105165545