(2S)-N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide
| Internal ID | 7a35b0bf-51b7-47ba-a0be-0ce7f85c957b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H82BrN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30+,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1 |
| InChI Key | VIXXINFROOFGPE-OHXGIZRJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C56H82BrN9O17 |
| Molecular Weight | 1233.20 g/mol |
| Exact Mass | 1231.50120 g/mol |
| Topological Polar Surface Area (TPSA) | 392.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/f4492b00-8540-11ee-9a06-35bc35a4e4f2.jpg "2D Structure of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide")
| 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 | 99.95% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.88% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.07% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.28% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.10% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 97.63% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.82% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.30% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.79% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.64% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.38% | 96.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.37% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.83% | 89.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.54% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.13% | 90.93% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.95% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.44% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.42% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.92% | 89.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.89% | 94.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 92.73% | 95.34% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.32% | 99.35% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.50% | 96.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.49% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.14% | 96.90% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 91.08% | 97.29% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.88% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.81% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.74% | 97.14% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 90.57% | 93.92% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.78% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 89.64% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.20% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.04% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.54% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.51% | 82.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.02% | 99.15% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.77% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.55% | 96.37% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.35% | 96.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.03% | 89.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.51% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.69% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.87% | 88.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.06% | 98.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.78% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.86% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.83% | 92.12% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.38% | 97.64% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.90% | 92.29% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.57% | 97.64% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.55% | 85.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.52% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.50% | 91.24% |
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.
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| There are no matching plants. |
| PubChem | 44448234 |
| LOTUS | LTS0078770 |
| wikiData | Q105287084 |