N-[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl]hexanamide
| Internal ID | 6ab05a92-b206-49c0-a85e-55275c995daa |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H67N7O12S/c1-8-10-12-17-38(57)49-34(24-25-68(7)66)43(60)53-41-29(5)67-48(65)40(28(3)4)52-44(61)36(26-31-18-20-32(56)21-19-31)54(6)47(64)37(27-30-15-13-11-14-16-30)55-39(58)23-22-35(46(55)63)51-42(59)33(9-2)50-45(41)62/h9,11,13-16,18-21,28-29,34-37,39-41,56,58H,8,10,12,17,22-27H2,1-7H3,(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,53,60)/b33-9-/t29-,34+,35+,36+,37+,39-,40+,41+,68-/m1/s1 |
| InChI Key | YJIIXVAOLGKWSK-ACKSOSMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H67N7O12S |
| Molecular Weight | 966.20 g/mol |
| Exact Mass | 965.45684177 g/mol |
| Topological Polar Surface Area (TPSA) | 289.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of N-[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl]hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/f6b158a0-84d3-11ee-abf9-3b83c67fce0c.jpg "2D Structure of N-[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl]hexanamide")
| 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 | 99.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.19% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.77% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.87% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.28% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.76% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.77% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.72% | 93.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.43% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.83% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.68% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.80% | 97.64% |
| CHEMBL3891 | P07384 | Calpain 1 | 90.12% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.55% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.58% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.65% | 90.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.13% | 89.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.90% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.65% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.51% | 86.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.57% | 98.57% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.48% | 91.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.85% | 99.35% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.69% | 92.50% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.62% | 92.12% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.10% | 97.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.43% | 82.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.62% | 91.19% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.19% | 94.66% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.13% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.60% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.34% | 89.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.03% | 90.93% |
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 | 163189320 |
| LOTUS | LTS0204846 |
| wikiData | Q105349280 |