N-[1-[[1-[[1,3-dihydroxy-5-[[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]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide
| Internal ID | 74e57292-c81c-47d6-a160-9c3f9a310a21 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[1-[[1,3-dihydroxy-5-[[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]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H75N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h14-15,17-22,28-30,32,34-37,41-43,56-59H,9-13,16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63) |
| InChI Key | MGOHJFNPHUCXQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H75N7O13 |
| Molecular Weight | 958.10 g/mol |
| Exact Mass | 957.54228547 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1,3-dihydroxy-5-[[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]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/c0a641c0-8691-11ee-9739-a99f1a7e2a14.jpg "2D Structure of N-[1-[[1-[[1,3-dihydroxy-5-[[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]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3891 | P07384 | Calpain 1 |
3 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.19% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.47% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.92% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.13% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.07% | 93.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.40% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.23% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.09% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.25% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.02% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.26% | 89.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.25% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.25% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.64% | 99.35% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.27% | 97.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.06% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.51% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.14% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.15% | 97.06% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.00% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.88% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.72% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.91% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.12% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.01% | 92.29% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.80% | 89.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.78% | 85.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.68% | 88.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.22% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.13% | 96.47% |
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 | 163068669 |
| LOTUS | LTS0081606 |
| wikiData | Q104171675 |