[(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] (2S)-2-methylbutanoate

Details

• Internal ID: d2a4a323-4f43-4cf8-828f-84af9879e015
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] (2S)-2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)C)O)O)O)OC(=O)C(C)CC)C)OC6C(C(C(OC6O1)C)O)O)O
• SMILES (Isomeric): CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)[C@@H](C)CC)C)O[C@@H]6[C@H]([C@H]([C@H](O[C@H]6O1)C)O)O)O
• InChI: InChI=1S/C51H88O23/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-30(52)69-42-39(61)49(73-43-36(58)33(55)26(6)65-50(43)68-29)66-27(7)40(42)72-51-45(70-46(62)23(3)10-2)44(74-48-38(60)35(57)32(54)25(5)64-48)41(28(8)67-51)71-47-37(59)34(56)31(53)24(4)63-47/h23-29,31-45,47-51,53-61H,9-22H2,1-8H3/t23-,24-,25-,26+,27-,28-,29-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+,47-,48-,49-,50-,51-/m0/s1
• InChI Key: CLNVWQGPZSJHRG-WSPSWLHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₈O₂₃
• Molecular Weight: 1069.20 g/mol
• Exact Mass: 1068.57163905 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: 2.50

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	99.13%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.32%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.85%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.27%	92.62%
CHEMBL4072	P07858	Cathepsin B	91.96%	93.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.38%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	91.32%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.50%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.18%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.65%	96.47%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.45%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.35%	99.17%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.65%	98.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.13%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.41%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.32%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.17%	94.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.65%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.53%	96.38%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.00%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.72%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.67%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.01%	94.73%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 162943877
• LOTUS: LTS0033862
• wikiData: Q104963695