[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-5-propanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate

Details

• Internal ID: ebe86f34-c943-4748-833d-f66c039cc03e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-5-propanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate
• InChI: InChI=1S/C70H112O26/c1-8-11-13-14-15-16-19-22-30-36-49(74)92-65-64(96-66-55(80)53(78)52(77)46(39-71)88-66)60(94-68-62(56(81)58(41(5)84-68)89-47(72)10-3)91-50(75)38-37-44-31-26-24-27-32-44)43(7)86-70(65)93-59-42(6)85-69-63(57(59)82)90-48(73)35-29-23-20-17-18-21-28-34-45(33-25-12-9-2)87-67-61(95-69)54(79)51(76)40(4)83-67/h24,26-27,31-32,37-38,40-43,45-46,51-71,76-82H,8-23,25,28-30,33-36,39H2,1-7H3/b38-37+/t40-,41+,42+,43+,45+,46-,51+,52-,53+,54+,55-,56-,57-,58+,59+,60+,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+/m1/s1
• InChI Key: ULNDWEGYKWRTJF-RADQICEGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₁₂O₂₆
• Molecular Weight: 1369.60 g/mol
• Exact Mass: 1368.74418367 g/mol
• Topological Polar Surface Area (TPSA): 359.00 Ų
• XlogP: 9.50

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	99.16%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.06%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.24%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.51%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.11%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	93.47%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.32%	93.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.19%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.23%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.19%	97.36%
CHEMBL3524	P56524	Histone deacetylase 4	88.22%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.79%	93.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.64%	96.25%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.44%	91.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.42%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.38%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.57%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.39%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.31%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	82.81%	94.73%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.82%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	81.53%	91.49%
CHEMBL5028	O14672	ADAM10	80.36%	97.50%

Plants that contains it

• Ipomoea leptophylla

Cross-Links

• PubChem: 11182505
• LOTUS: LTS0052458
• wikiData: Q105275232