[2-Icos-11-enoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icos-11-enoate

Details

• Internal ID: 5d415dd7-5482-474b-9464-b7a3253abbc1
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [2-icos-11-enoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icos-11-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCC
• SMILES (Isomeric): CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C49H90O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(51)56-40-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)58-45(52)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43,46-50,53-55H,3-16,21-41H2,1-2H3
• InChI Key: HFCDXEROKFJAPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₉₀O₁₀
• Molecular Weight: 839.20 g/mol
• Exact Mass: 838.65339906 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 14.90
• Atomic LogP (AlogP): 10.89
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 41

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6567	65.67%
Caco-2	-	0.8537	85.37%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8740	87.40%
OATP2B1 inhibitior	-	0.5685	56.85%
OATP1B1 inhibitior	+	0.7667	76.67%
OATP1B3 inhibitior	+	0.9102	91.02%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9275	92.75%
P-glycoprotein inhibitior	+	0.7125	71.25%
P-glycoprotein substrate	-	0.7984	79.84%
CYP3A4 substrate	+	0.6053	60.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8842	88.42%
CYP3A4 inhibition	-	0.6198	61.98%
CYP2C9 inhibition	-	0.9046	90.46%
CYP2C19 inhibition	-	0.7268	72.68%
CYP2D6 inhibition	-	0.9017	90.17%
CYP1A2 inhibition	-	0.8597	85.97%
CYP2C8 inhibition	-	0.6556	65.56%
CYP inhibitory promiscuity	-	0.9510	95.10%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7649	76.49%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8893	88.93%
Skin irritation	-	0.7855	78.55%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6803	68.03%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.7949	79.49%
skin sensitisation	-	0.9162	91.62%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6431	64.31%
Acute Oral Toxicity (c)	III	0.6059	60.59%
Estrogen receptor binding	+	0.7641	76.41%
Androgen receptor binding	-	0.6068	60.68%
Thyroid receptor binding	-	0.5930	59.30%
Glucocorticoid receptor binding	-	0.5321	53.21%
Aromatase binding	-	0.5225	52.25%
PPAR gamma	+	0.5746	57.46%
Honey bee toxicity	-	0.8640	86.40%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7358	73.58%
Fish aquatic toxicity	+	0.9385	93.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	99.05%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	96.24%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.85%	85.94%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.31%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.00%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	90.67%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.43%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	87.89%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.73%	83.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.55%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.01%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.76%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.46%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.30%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.58%	82.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.88%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.74%	96.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.30%	92.32%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.94%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	80.87%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.83%	91.19%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 133019374
• LOTUS: LTS0263596
• wikiData: Q105027231