methyl (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-(octanoylamino)-5-oxopentanoate
| Internal ID | c74d2549-975a-4166-9299-564f37465f5d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | methyl (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-(octanoylamino)-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H78N10O13/c1-7-8-9-10-14-19-41(65)57-37(25-27-43(67)75-6)47(69)61-45-32(4)76-52(74)44(31(2)3)60-48(70)39(29-34-20-22-35(64)23-21-34)62(5)51(73)40(30-33-16-12-11-13-17-33)63-42(66)26-24-38(50(63)72)59-46(68)36(58-49(45)71)18-15-28-56-53(54)55/h11-13,16-17,20-23,31-32,36-40,42,44-45,64,66H,7-10,14-15,18-19,24-30H2,1-6H3,(H,57,65)(H,58,71)(H,59,68)(H,60,70)(H,61,69)(H4,54,55,56)/t32-,36+,37+,38+,39+,40+,42-,44+,45+/m1/s1 |
| InChI Key | GBJLMUFWWICUPN-VEXVYOCVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H78N10O13 |
| Molecular Weight | 1063.20 g/mol |
| Exact Mass | 1062.57498258 g/mol |
| Topological Polar Surface Area (TPSA) | 344.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-(octanoylamino)-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d36dfdc0-8838-11ee-ac66-cd8a9a8c7e9d.jpg "2D Structure of methyl (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-(octanoylamino)-5-oxopentanoate")
| 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 | 99.91% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.57% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.53% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.37% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.95% | 93.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.46% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.01% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.45% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.00% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.79% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.46% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.00% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.82% | 95.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 91.13% | 99.52% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.93% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.75% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.20% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 89.30% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.57% | 98.57% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 87.32% | 97.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.79% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.49% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.59% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.45% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.44% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.03% | 99.35% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.72% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.63% | 90.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.61% | 97.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.14% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.76% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.39% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.29% | 89.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.29% | 82.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
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 | 73054343 |
| LOTUS | LTS0190979 |
| wikiData | Q104203163 |