[5-[4-Hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate
Internal ID | 7a851e15-3848-46a8-a90f-54d10753ae9e |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | [5-[4-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate |
SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)OC(=O)C=CC6=CC=CC=C6)OC7C(C(C(C(O7)C)O)O)O)OC(=O)C(C)CC)O |
SMILES (Isomeric) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)OC(=O)C=CC6=CC=CC=C6)OC7C(C(C(C(O7)C)O)O)O)OC(=O)C(C)CC)O |
InChI | InChI=1S/C64H100O25/c1-11-13-20-27-40-28-23-17-15-14-16-18-24-29-41(65)82-55-49(73)51(37(9)79-63(55)88-53-46(70)44(68)35(7)77-61(53)81-40)86-64-57(85-59(75)33(5)12-2)56(89-60-47(71)45(69)43(67)34(6)76-60)52(38(10)80-64)87-62-54(83-42(66)31-30-39-25-21-19-22-26-39)48(72)50(36(8)78-62)84-58(74)32(3)4/h19,21-22,25-26,30-38,40,43-57,60-64,67-73H,11-18,20,23-24,27-29H2,1-10H3 |
InChI Key | UQBJFZAVJBNKFD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C64H100O25 |
Molecular Weight | 1269.50 g/mol |
Exact Mass | 1268.65536867 g/mol |
Topological Polar Surface Area (TPSA) | 339.00 Ų |
XlogP | 6.80 |
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 | 99.49% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.61% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.49% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.51% | 96.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.00% | 83.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.90% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.35% | 92.62% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.55% | 93.56% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.25% | 96.47% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.09% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.94% | 97.36% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.64% | 91.71% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.04% | 95.50% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.90% | 96.37% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.66% | 93.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 81.86% | 97.50% |
CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.15% | 96.25% |
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 batatas |
PubChem | 74390324 |
LOTUS | LTS0051381 |
wikiData | Q105277123 |