[(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8S,10S,22R,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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate

Details

• Internal ID: 1f8b88c5-8691-4f86-b7b5-0a0c37972814
• 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,8S,10S,22R,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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@H]2OC(=O)CCCCCCCCC[C@@H](O[C@@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O
• InChI: InChI=1S/C58H102O23/c1-8-10-12-13-14-15-18-21-26-30-38(60)77-53-52(81-55-46(68)43(65)40(62)32(4)71-55)49(78-54-45(67)42(64)39(61)31(3)70-54)35(7)74-58(53)79-48-34(6)73-56-47(69)50(48)76-37(59)29-25-22-19-16-17-20-24-28-36(27-23-11-9-2)75-57-51(80-56)44(66)41(63)33(5)72-57/h31-36,39-58,61-69H,8-30H2,1-7H3/t31-,32-,33+,34-,35-,36-,39-,40-,41-,42+,43+,44-,45+,46+,47+,48-,49-,50+,51+,52+,53+,54-,55+,56-,57+,58-/m0/s1
• InChI Key: NNQOYMNQPOXGDT-UKUHMUCHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₂O₂₃
• Molecular Weight: 1167.40 g/mol
• Exact Mass: 1166.68118950 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: 6.30

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	98.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.28%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	95.80%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.80%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.27%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.68%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.47%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.58%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.12%	97.25%
CHEMBL1968	P07099	Epoxide hydrolase 1	87.09%	98.57%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.47%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.38%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.71%	93.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.60%	83.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.79%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.10%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.95%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.50%	91.19%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.92%	96.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.49%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.77%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.36%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%

Plants that contains it

• Ipomoea murucoides
• Ipomoea pes-caprae

Cross-Links

• PubChem: 162992588
• LOTUS: LTS0075432
• wikiData: Q105182267