[(3S,9S,12R,13R,14R,15R)-13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-2,5,8,11-tetraoxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadecan-3-yl]methyl acetate
| Internal ID | 16098473-f39f-489f-a0d3-093aa46d5357 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [(3S,6S,9S,12R,13R,14R,15R)-13-hydroxy-6-[(1R)-1-hydroxyethyl]-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(40)23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-27)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1 |
| InChI Key | UTYDHKYGSNIIDV-RFYOCORYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H61N3O9 |
| Molecular Weight | 655.90 g/mol |
| Exact Mass | 655.44078053 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 7.00 |
| CHEBI:66522 |
| Q27135129 |
![2D Structure of [(3S,9S,12R,13R,14R,15R)-13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-2,5,8,11-tetraoxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadecan-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bcdddbe0-85e5-11ee-8f3d-13cd4269e9d9.jpg "2D Structure of [(3S,9S,12R,13R,14R,15R)-13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-2,5,8,11-tetraoxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadecan-3-yl]methyl acetate")
| 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 | 98.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.82% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.52% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.65% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.73% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.44% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.43% | 98.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.09% | 98.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.04% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.61% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.96% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.03% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.70% | 92.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.22% | 98.59% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.18% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.87% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.91% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.66% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.50% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.33% | 99.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.23% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.81% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.78% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.02% | 92.86% |
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compound!
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| PubChem | 10508510 |
| LOTUS | LTS0069905 |
| wikiData | Q27135129 |