(2R)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24S,29R)-6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-di(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacontan-14-yl]propanamide
| Internal ID | 19c4fa31-ab96-4767-b934-b4367f9c0c53 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24S,29R)-6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-di(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacontan-14-yl]propanamide |
| SMILES (Canonical) | CCC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)C(N(C(=O)C3C(CCN3C(=O)C4CC(CNN4C(=O)C(N(C(=O)C5CCCNN5C2=O)O)C)O)(C)O)O)C(C)C)C(C)C)O)O)CC(C)CC |
| SMILES (Isomeric) | CC[C@@H]1[C@H](CC[C@@](O1)([C@](C)(C(=O)N[C@H]2[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H]3[C@](CCN3C(=O)[C@H]4C[C@H](CNN4C(=O)[C@@H](N(C(=O)[C@H]5CCCNN5C2=O)O)C)O)(C)O)O)C(C)C)C(C)C)O)O)C[C@@H](C)CC |
| InChI | InChI=1S/C45H76N8O15/c1-11-25(7)20-27-15-16-45(64,68-31(27)12-2)44(10,63)42(61)48-32-34(24(5)6)67-41(60)33(23(3)4)53(66)40(59)35-43(9,62)17-19-49(35)37(56)30-21-28(54)22-47-51(30)36(55)26(8)52(65)38(57)29-14-13-18-46-50(29)39(32)58/h23-35,46-47,54,62-66H,11-22H2,1-10H3,(H,48,61)/t25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,43+,44-,45+/m0/s1 |
| InChI Key | IHVXCLXQTOSBMJ-NTFFNHRDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H76N8O15 |
| Molecular Weight | 969.10 g/mol |
| Exact Mass | 968.54301375 g/mol |
| Topological Polar Surface Area (TPSA) | 312.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24S,29R)-6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-di(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacontan-14-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3dc010a0-8607-11ee-8a45-0dd5bf8d66a1.jpg "2D Structure of (2R)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24S,29R)-6,9,23,29-tetrahydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-di(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacontan-14-yl]propanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.11% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.41% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.72% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.29% | 95.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 96.06% | 91.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.42% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.06% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.09% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.01% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.12% | 89.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.07% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.74% | 90.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 90.39% | 95.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.36% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.09% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.89% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.81% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.57% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.93% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.43% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.19% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.15% | 89.34% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.08% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.76% | 97.05% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.95% | 94.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.12% | 95.93% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.01% | 97.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.71% | 92.78% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.66% | 96.90% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.90% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.74% | 95.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.68% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.11% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.09% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.82% | 91.07% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.73% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.55% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.37% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.35% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101941413 |
| LOTUS | LTS0235982 |
| wikiData | Q105113271 |