CID 85229953

Details

• Internal ID: d2186b8b-25f1-4a14-8bc7-3a29b842999e
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H118O16/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(65)73-47-50(76-54(66)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-74-62-59(71)58(70)56(68)52(78-62)49-75-63-60(72)61(57(69)51(46-64)77-63)79-55(67)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50-52,56-64,68-72H,4-49H2,1-3H3
• InChI Key: JRWOLNKAGPQJTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₁₈O₁₆
• Molecular Weight: 1131.60 g/mol
• Exact Mass: 1130.84198767 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 18.20
• Atomic LogP (AlogP): 12.08
• H-Bond Acceptor: 16
• H-Bond Donor: 6
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7800	78.00%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8585	85.85%
OATP2B1 inhibitior	-	0.5731	57.31%
OATP1B1 inhibitior	+	0.8206	82.06%
OATP1B3 inhibitior	+	0.8605	86.05%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8801	88.01%
P-glycoprotein inhibitior	+	0.7110	71.10%
P-glycoprotein substrate	-	0.6325	63.25%
CYP3A4 substrate	+	0.6338	63.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.6586	65.86%
CYP2C9 inhibition	-	0.8863	88.63%
CYP2C19 inhibition	-	0.8314	83.14%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	-	0.8927	89.27%
CYP2C8 inhibition	-	0.6152	61.52%
CYP inhibitory promiscuity	-	0.9610	96.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7252	72.52%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8942	89.42%
Skin irritation	-	0.8212	82.12%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7230	72.30%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9476	94.76%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5054	50.54%
Acute Oral Toxicity (c)	III	0.6023	60.23%
Estrogen receptor binding	+	0.7992	79.92%
Androgen receptor binding	-	0.6178	61.78%
Thyroid receptor binding	-	0.6067	60.67%
Glucocorticoid receptor binding	-	0.5519	55.19%
Aromatase binding	+	0.5960	59.60%
PPAR gamma	+	0.6350	63.50%
Honey bee toxicity	-	0.8317	83.17%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6380	63.80%
Fish aquatic toxicity	+	0.9094	90.94%

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	97.89%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	97.89%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.61%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.10%	85.94%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	93.88%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.14%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.04%	95.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	90.13%	82.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.52%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.31%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.43%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	86.84%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	86.79%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.28%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.26%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.36%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.28%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.71%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.93%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.90%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.63%	96.61%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	83.26%	95.44%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.98%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.65%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.90%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.73%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.29%	97.09%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.07%	92.32%

Plants that contains it

• Lycium barbarum

Cross-Links

• PubChem: 85229953
• LOTUS: LTS0256515
• wikiData: Q77504821