[6-[8-[(19E)-3,5,7,11,22,24,28,34,35,36-decahydroxy-15,21,31-trimethyl-18,33-dioxo-32-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] (E)-3,5-dihydroxyhexadec-6-enoate

Details

• Internal ID: 268c08cc-cc16-4ec2-883d-2162e0ca9529
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [6-[8-[(19E)-3,5,7,11,22,24,28,34,35,36-decahydroxy-15,21,31-trimethyl-18,33-dioxo-32-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] (E)-3,5-dihydroxyhexadec-6-enoate
• SMILES (Canonical): CCCCCCCCCC=CC(CC(CC(=O)OC1CC(OC(C1OC)C)OC(CC)C(C)C(C(C)C(C(C)C2C(C3C(O3)C(CCCC(CC(CC(CC4CC(C(C(O4)(C(=O)C(C(CCC(CCCC(CC(C(C=CC(=O)O2)C)O)O)O)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O)C)O)O)O)O
• SMILES (Isomeric): CCCCCCCCC/C=C/C(CC(CC(=O)OC1CC(OC(C1OC)C)OC(CC)C(C)C(C(C)C(C(C)C2C(C3C(O3)C(CCCC(CC(CC(CC4CC(C(C(O4)(C(=O)C(C(CCC(CCCC(CC(C(/C=C/C(=O)O2)C)O)O)O)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O)C)O)O)O)O
• InChI: InChI=1S/C78H138O30/c1-11-13-14-15-16-17-18-19-20-23-49(81)33-54(86)37-63(91)102-60-39-64(101-47(9)73(60)100-10)103-59(12-2)43(5)65(92)44(6)66(93)45(7)71-46(8)72-74(106-72)56(87)27-22-26-50(82)32-52(84)34-53(85)35-55-38-58(89)75(97)78(99,108-55)76(98)70(107-77-69(96)68(95)67(94)61(40-79)104-77)42(4)28-30-48(80)24-21-25-51(83)36-57(88)41(3)29-31-62(90)105-71/h20,23,29,31,41-61,64-75,77,79-89,92-97,99H,11-19,21-22,24-28,30,32-40H2,1-10H3/b23-20+,31-29+
• InChI Key: PKZZAHCVPDDHNO-IEISJIBISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₈H₁₃₈O₃₀
• Molecular Weight: 1555.90 g/mol
• Exact Mass: 1554.92729298 g/mol
• Topological Polar Surface Area (TPSA): 502.00 Ų
• XlogP: 4.60

Synonyms

• [6-[6-[decahydroxy-trimethyl-dioxo-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]yl]-1-ethyl-3,5-dihydroxy-2,4-dimethyl-heptoxy]-3-methoxy-2-methyl-tetrahydropyran-4-yl] (E)-3,5-dihydroxyhexadec-6-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.27%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.73%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.01%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.92%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	95.48%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.32%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.34%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.73%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.81%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.62%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.36%	83.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.10%	92.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.80%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.81%	85.94%
CHEMBL340	P08684	Cytochrome P450 3A4	88.34%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.31%	95.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.28%	92.88%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	88.07%	92.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.86%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.94%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.81%	95.89%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.59%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.20%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.71%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.27%	91.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.91%	94.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.50%	82.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.05%	90.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.38%	96.90%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.91%	98.75%
CHEMBL2514	O95665	Neurotensin receptor 2	82.33%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.31%	92.32%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.50%	95.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.46%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.24%	91.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.15%	96.38%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.02%	91.81%

Plants that contains it

• Bazzania trilobata
• Lepidozia incurvata

Cross-Links

• PubChem: 6474648
• LOTUS: LTS0121297
• wikiData: Q105288210