[(2S,3R,4R,5S,6R)-2-[(2R)-2,4-dihydroxybutyl]-4,5-dihydroxy-6-[(E,2R,3S,9R,11R)-2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-[(2S,5E,10R,11E,15S,16S,17E)-10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl]dodec-7-enyl]oxan-3-yl] hydrogen sulfate
| Internal ID | 02ad2cfc-d9ec-49a6-bcfd-444c008256f2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2S,3R,4R,5S,6R)-2-[(2R)-2,4-dihydroxybutyl]-4,5-dihydroxy-6-[(E,2R,3S,9R,11R)-2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-[(2S,5E,10R,11E,15S,16S,17E)-10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl]dodec-7-enyl]oxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(CC1CCC=CCCCC(C=CCCC(C(C=CC(=O)O1)O)O)O)CC(C=C(C)CC(=C)CC(C(CC2C(C(C(C(O2)CC(CCO)O)OS(=O)(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H](C[C@@H]1CC/C=C/CCC[C@H](/C=C/CC[C@@H]([C@H](/C=C/C(=O)O1)O)O)O)C[C@H](/C=C(\C)/CC(=C)C[C@@H]([C@@H](C[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)C[C@@H](CCO)O)OS(=O)(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C42H70O17S/c1-26(19-27(2)23-35(49)36(50)25-37-40(52)41(53)42(59-60(54,55)56)38(58-37)24-30(45)17-18-43)20-31(46)21-28(3)22-32-13-8-6-4-5-7-11-29(44)12-9-10-14-33(47)34(48)15-16-39(51)57-32/h4,6,9,12,15-16,20,28-38,40-50,52-53H,2,5,7-8,10-11,13-14,17-19,21-25H2,1,3H3,(H,54,55,56)/b6-4+,12-9+,16-15+,26-20+/t28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,40-,41-,42+/m1/s1 |
| InChI Key | ZLGBCMITYMUWJS-BWAUHDOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O17S |
| Molecular Weight | 879.10 g/mol |
| Exact Mass | 878.43337193 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S,6R)-2-[(2R)-2,4-dihydroxybutyl]-4,5-dihydroxy-6-[(E,2R,3S,9R,11R)-2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-[(2S,5E,10R,11E,15S,16S,17E)-10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl]dodec-7-enyl]oxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/76e52850-82ad-11ee-9702-118dcdffe581.jpg "2D Structure of [(2S,3R,4R,5S,6R)-2-[(2R)-2,4-dihydroxybutyl]-4,5-dihydroxy-6-[(E,2R,3S,9R,11R)-2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-[(2S,5E,10R,11E,15S,16S,17E)-10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl]dodec-7-enyl]oxan-3-yl] hydrogen sulfate")
| 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 | 99.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.58% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.76% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.78% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.62% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.00% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.41% | 89.67% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.29% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.17% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.67% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.00% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.91% | 92.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.76% | 94.66% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.25% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.07% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.42% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.78% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.04% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.70% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.15% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.88% | 96.47% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.49% | 93.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.94% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.73% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.95% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.86% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.33% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.21% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.77% | 96.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.51% | 97.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.49% | 96.90% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.25% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.19% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 162918706 |
| LOTUS | LTS0080883 |
| wikiData | Q105378877 |