[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] octanoate
Internal ID | 23e04df9-79ec-4d54-8a1a-98cd61846d1c |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | [(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] octanoate |
SMILES (Canonical) | CCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)C(C)CC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)C)O)OC(=O)C)CCCCC)C)C)C |
SMILES (Isomeric) | CCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)OC(=O)C)CCCCC)C)C)C |
InChI | InChI=1S/C61H104O25/c1-11-14-16-20-25-29-39(63)80-48-34(7)75-58(46(70)44(48)68)84-50-36(9)77-61(55(82-56(72)31(4)13-3)53(50)85-57-45(69)43(67)41(65)32(5)73-57)83-49-35(8)76-59-52(47(49)71)81-40(64)30-26-22-19-17-18-21-24-28-38(27-23-15-12-2)79-60-54(86-59)51(78-37(10)62)42(66)33(6)74-60/h31-36,38,41-55,57-61,65-71H,11-30H2,1-10H3/t31-,32-,33+,34-,35-,36-,38-,41-,42-,43+,44-,45+,46+,47+,48-,49-,50-,51-,52+,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1 |
InChI Key | ULHBQMNMEGBFKP-ZEBKWYSNSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C61H104O25 |
Molecular Weight | 1237.50 g/mol |
Exact Mass | 1236.68666880 g/mol |
Topological Polar Surface Area (TPSA) | 339.00 Ų |
XlogP | 6.60 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 99.43% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.22% | 92.50% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.94% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.22% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.00% | 89.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.80% | 93.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.04% | 92.62% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.45% | 97.79% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.51% | 96.47% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.10% | 83.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.27% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.14% | 95.50% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.78% | 90.08% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 84.65% | 97.78% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 84.58% | 98.57% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.14% | 82.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.13% | 99.23% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.89% | 95.64% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.87% | 97.29% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.83% | 94.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.73% | 96.37% |
CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.69% | 96.25% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.52% | 92.86% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.12% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.86% | 95.56% |
CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.85% | 90.24% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.50% | 97.36% |
CHEMBL237 | P41145 | Kappa opioid receptor | 81.71% | 98.10% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.61% | 96.61% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.47% | 96.77% |
CHEMBL299 | P17252 | Protein kinase C alpha | 81.43% | 98.03% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.83% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Ipomoea aquatica |
PubChem | 118716651 |
LOTUS | LTS0230697 |
wikiData | Q105275134 |