[(2S)-1-[[(1R,4R,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]oxy]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] (2R)-2-hydroxy-3-methylbutanoate
Internal ID | e6c17d0b-9b70-4d7e-9c9f-e4acff772969 |
Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Glycodepsipeptides |
IUPAC Name | [(2S)-1-[[(1R,4R,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]oxy]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] (2R)-2-hydroxy-3-methylbutanoate |
SMILES (Canonical) | CC(C)C(C(=O)OC(CC1=CC=C(C=C1)O)C(=O)OC2CCC(C3C2(CCC(C3O)C(=C)C(=O)OC)C)COC4C(C(C(C(O4)CO)O)O)O)O |
SMILES (Isomeric) | CC(C)[C@H](C(=O)O[C@@H](CC1=CC=C(C=C1)O)C(=O)O[C@@H]2CC[C@H]([C@H]3[C@]2(CC[C@H]([C@@H]3O)C(=C)C(=O)OC)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
InChI | InChI=1S/C36H52O15/c1-17(2)27(39)34(46)49-23(14-19-6-9-21(38)10-7-19)33(45)51-25-11-8-20(16-48-35-31(43)30(42)29(41)24(15-37)50-35)26-28(40)22(12-13-36(25,26)4)18(3)32(44)47-5/h6-7,9-10,17,20,22-31,35,37-43H,3,8,11-16H2,1-2,4-5H3/t20-,22-,23-,24+,25+,26+,27+,28-,29+,30-,31+,35+,36-/m0/s1 |
InChI Key | OFOLFEWVRJZAIJ-LPZGMAJCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H52O15 |
Molecular Weight | 724.80 g/mol |
Exact Mass | 724.33062095 g/mol |
Topological Polar Surface Area (TPSA) | 239.00 Ų |
XlogP | 2.20 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.33% | 83.82% |
CHEMBL4072 | P07858 | Cathepsin B | 96.08% | 93.67% |
CHEMBL268 | P43235 | Cathepsin K | 94.31% | 96.85% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.08% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.78% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.01% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.58% | 89.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.91% | 95.83% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.94% | 85.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.96% | 85.14% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.42% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.45% | 92.50% |
CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.06% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.00% | 97.14% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.46% | 94.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.45% | 90.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.15% | 92.62% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.03% | 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 | 163014724 |
LOTUS | LTS0175157 |
wikiData | Q105191320 |