N-[3-(4-hydroxyphenyl)-1-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]decanamide
| Internal ID | 1f7ec85c-f9c9-4edb-9867-6e4110d7db04 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[3-(4-hydroxyphenyl)-1-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]decanamide |
| SMILES (Canonical) | CCCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | CCCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O |
| InChI | InChI=1S/C44H63N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h15-24,28-29,32,35-36,39-40,50-51H,7-14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54) |
| InChI Key | PSHAGCOWUBTMAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H63N5O9 |
| Molecular Weight | 806.00 g/mol |
| Exact Mass | 805.46257860 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of N-[3-(4-hydroxyphenyl)-1-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]decanamide](https://plantaedb.com/storage/docs/compounds/2023/11/0a88b440-8532-11ee-b26f-434e674059e0.jpg "2D Structure of N-[3-(4-hydroxyphenyl)-1-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]decanamide")
| 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 | 99.98% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.59% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.75% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.75% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.48% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.16% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 96.74% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.09% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.96% | 93.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.66% | 92.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.29% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.09% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.13% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.69% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.20% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.43% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.91% | 94.66% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.66% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.52% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.37% | 98.59% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.89% | 89.50% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 85.70% | 92.22% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.76% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.77% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.55% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.08% | 97.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.94% | 89.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.62% | 92.97% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.37% | 89.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.27% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.88% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.50% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.28% | 100.00% |
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 | 163063025 |
| LOTUS | LTS0098809 |
| wikiData | Q104195352 |