[(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-propanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate

Details

• Internal ID: 0ad7370a-f3f5-4909-8cf9-0a1d3f714493
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-propanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate
• InChI: InChI=1S/C61H106O25/c1-8-11-13-14-15-16-19-22-26-30-40(64)81-54-48(72)52(84-61-56(47(71)50(34(5)75-61)80-39(63)10-3)85-57-46(70)44(68)43(67)38(32-62)79-57)35(6)76-59(54)83-51-36(7)77-60-55(49(51)73)82-41(65)31-27-23-20-17-18-21-25-29-37(28-24-12-9-2)78-58-53(86-60)45(69)42(66)33(4)74-58/h33-38,42-62,66-73H,8-32H2,1-7H3/t33-,34+,35+,36+,37+,38-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,61+/m1/s1
• InChI Key: RYIDWTWUNMIANO-AOPLBOIDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₆O₂₅
• Molecular Weight: 1239.50 g/mol
• Exact Mass: 1238.70231886 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 6.80

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
CHEMBL2581	P07339	Cathepsin D	98.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	96.94%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.63%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.52%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.16%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.75%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	91.39%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.20%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.06%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.68%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.60%	97.25%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.95%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.34%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.71%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.00%	92.62%
CHEMBL4072	P07858	Cathepsin B	84.96%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	83.43%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.39%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.82%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.41%	100.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	81.71%	98.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.97%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.87%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.32%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.26%	82.50%

Plants that contains it

• Ipomoea arborescens

Cross-Links

• PubChem: 101766708
• LOTUS: LTS0213277
• wikiData: Q105247613