3-[16,22-Bis[[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy]tricosyl]-14-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

Details

• Internal ID: b461f0e8-2541-4fa8-b60a-b9b59adbe694
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 3-[16,22-bis[[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy]tricosyl]-14-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
• SMILES (Canonical): CC(CCCCCC(CCCCCCCCCCCCCC1CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)OCC3C(C(C(C(O1)O3)O)O)O)CCCCCCCCCCCCCCCC(CCCCCC(C)OC4C(C(C(C(O4)CO)O)O)OC)OC5C(C(C(C(O5)CO)O)O)OC)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC)O
• SMILES (Isomeric): CC(CCCCCC(CCCCCCCCCCCCCC1CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)OCC3C(C(C(C(O1)O3)O)O)O)CCCCCCCCCCCCCCCC(CCCCCC(C)OC4C(C(C(C(O4)CO)O)O)OC)OC5C(C(C(C(O5)CO)O)O)OC)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC)O
• InChI: InChI=1S/C83H152O33/c1-51(87)36-28-26-34-40-53(108-82-77(103-4)72(98)65(91)58(47-85)113-82)38-30-22-19-15-12-9-13-17-21-25-33-43-56-45-63(89)106-50-60-67(93)69(95)74(100)79(115-60)110-55(44-62(88)105-49-61-68(94)70(96)75(101)80(111-56)116-61)42-32-24-20-16-11-8-6-7-10-14-18-23-31-39-54(109-83-78(104-5)73(99)66(92)59(48-86)114-83)41-35-27-29-37-52(2)107-81-76(102-3)71(97)64(90)57(46-84)112-81/h51-61,64-87,90-101H,6-50H2,1-5H3
• InChI Key: UHXMKKIXCMBBAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₃H₁₅₂O₃₃
• Molecular Weight: 1678.10 g/mol
• Exact Mass: 1677.0215873 g/mol
• Topological Polar Surface Area (TPSA): 496.00 Ų
• XlogP: 8.20

Synonyms

There are no found synonyms.

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	98.90%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	98.71%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	98.07%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.35%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.44%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.42%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.07%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.68%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.41%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.31%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.23%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.31%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.54%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.30%	90.08%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.70%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.85%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.54%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	81.85%	92.50%
CHEMBL3524	P56524	Histone deacetylase 4	81.80%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.43%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.77%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.30%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73120702
• LOTUS: LTS0189780
• wikiData: Q75069789