[1-[[(3aS,5aR,6R,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-6-yl]oxy]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbutanoate
Internal ID | 1967e6e2-c853-4628-abef-19b1eaaa4d04 |
Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Glycodepsipeptides |
IUPAC Name | [1-[[(3aS,5aR,6R,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-6-yl]oxy]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbutanoate |
SMILES (Canonical) | CC(C)C(C(=O)OC(CC1=CC=C(C=C1)O)C(=O)OC2CCC(C3C2(CCC4C3OC(=O)C4=C)C)COC5C(C(C(C(O5)CO)O)O)O)O |
SMILES (Isomeric) | CC(C)C(C(=O)OC(CC1=CC=C(C=C1)O)C(=O)O[C@@H]2CCC([C@H]3[C@]2(CC[C@@H]4[C@@H]3OC(=O)C4=C)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
InChI | InChI=1S/C35H48O14/c1-16(2)26(38)33(44)46-22(13-18-5-8-20(37)9-6-18)32(43)48-24-10-7-19(15-45-34-29(41)28(40)27(39)23(14-36)47-34)25-30-21(11-12-35(24,25)4)17(3)31(42)49-30/h5-6,8-9,16,19,21-30,34,36-41H,3,7,10-15H2,1-2,4H3/t19?,21-,22?,23+,24+,25+,26?,27+,28-,29+,30-,34+,35-/m0/s1 |
InChI Key | ABYDABCUCPIFTB-RMYSOGOWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H48O14 |
Molecular Weight | 692.70 g/mol |
Exact Mass | 692.30440620 g/mol |
Topological Polar Surface Area (TPSA) | 219.00 Ų |
XlogP | 2.70 |
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 | 98.55% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.22% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.54% | 97.25% |
CHEMBL268 | P43235 | Cathepsin K | 95.03% | 96.85% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.07% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.88% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.34% | 95.89% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.32% | 95.83% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.30% | 83.82% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.39% | 95.89% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 87.93% | 97.79% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.61% | 96.61% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.44% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.16% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.11% | 99.17% |
CHEMBL4072 | P07858 | Cathepsin B | 84.68% | 93.67% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.40% | 94.62% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.02% | 96.47% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.46% | 90.17% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.28% | 100.00% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.79% | 92.67% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.73% | 92.50% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.67% | 96.37% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.59% | 90.08% |
CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.44% | 100.00% |
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.
Ixeris repens |
PubChem | 101589325 |
LOTUS | LTS0213910 |
wikiData | Q104908928 |