Ipomotaoside B

Details

• Internal ID: 0b9d28ec-de47-4f24-a9e0-56632a9c3fa2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-dodecanoyloxy-4-hydroxy-2-methyl-6-[[(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]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
• InChI: InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+/m1/s1
• InChI Key: FSDJTONUQZBFFY-QSAXEEFWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₃H₁₂₀O₂₁
• Molecular Weight: 1333.70 g/mol
• Exact Mass: 1332.83221083 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: 15.80

Synonyms

• CHEMBL1631410
• CHEBI:70319
• BDBM50332940
• Q27138661
• (S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-dodecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,2'' ester
• (S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-dodecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,2'''' ester

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	98.59%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.93%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.01%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.65%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.96%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.46%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.47%	83.00%
CHEMBL5255	O00206	Toll-like receptor 4	90.14%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.57%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.94%	93.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.81%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.57%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	86.16%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.84%	92.62%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.53%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.70%	91.71%
CHEMBL221	P23219	Cyclooxygenase-1	83.90%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.83%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.73%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.63%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	82.15%	91.49%
CHEMBL5028	O14672	ADAM10	80.36%	97.50%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 50901029
• LOTUS: LTS0096276
• wikiData: Q27138661