(2S,3S)-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]-2-(butanoylamino)-3-methylpentanamide
| Internal ID | b473b98d-5b00-40dd-95e4-96978da1435b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,3S)-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]-2-(butanoylamino)-3-methylpentanamide |
| SMILES (Canonical) | CCCC(=O)NC(C(C)CC)C(=O)NC(CCS(=O)C)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(=CC)NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
| SMILES (Isomeric) | CCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC[S@](=O)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
| InChI | InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12-/t30-,31+,36-,37-,38-,39-,41+,42-,43-,44-,74+/m0/s1 |
| InChI Key | ZXPCHASEFBWLAG-SMJOBRLISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H74N8O13S |
| Molecular Weight | 1051.30 g/mol |
| Exact Mass | 1050.50960562 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-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]-2-(butanoylamino)-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/8cf77e50-87f8-11ee-a19c-01f05315993a.jpg "2D Structure of (2S,3S)-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]-2-(butanoylamino)-3-methylpentanamide")
| 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 | 99.90% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.29% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.77% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.24% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.53% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.18% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.83% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.71% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.83% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.37% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.16% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.70% | 97.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.29% | 96.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.33% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.74% | 94.66% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.84% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.26% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.62% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.88% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.87% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.75% | 92.12% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.86% | 93.04% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.66% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.39% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.30% | 98.59% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163187213 |
| LOTUS | LTS0083324 |
| wikiData | Q105385675 |