5-[[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-(hexanoylamino)-5-oxopentanoic acid
| Internal ID | d1105e2f-8ecc-4fa8-b9f6-15c937c450a4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[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-(hexanoylamino)-5-oxopentanoic acid |
| SMILES (Canonical) | CCCCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
| SMILES (Isomeric) | CCCCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
| InChI | InChI=1S/C50H72N10O13/c1-6-7-9-16-38(62)54-34(22-24-40(64)65)44(67)58-42-29(4)73-49(72)41(28(2)3)57-45(68)36(26-31-17-19-32(61)20-18-31)59(5)48(71)37(27-30-13-10-8-11-14-30)60-39(63)23-21-35(47(60)70)56-43(66)33(55-46(42)69)15-12-25-53-50(51)52/h8,10-11,13-14,17-20,28-29,33-37,39,41-42,61,63H,6-7,9,12,15-16,21-27H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53) |
| InChI Key | NYXUAFLMUQAJPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H72N10O13 |
| Molecular Weight | 1021.20 g/mol |
| Exact Mass | 1020.52803239 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 5-[[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-(hexanoylamino)-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f6c69da0-865d-11ee-8e17-e335c3a54d46.jpg "2D Structure of 5-[[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-(hexanoylamino)-5-oxopentanoic acid")
| 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% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.38% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.11% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.24% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.26% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.20% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.13% | 93.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.02% | 92.08% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 93.96% | 99.52% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.85% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.18% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.70% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.62% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.83% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.65% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.65% | 95.38% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 89.55% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.40% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.36% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.46% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.00% | 99.23% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.75% | 98.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.64% | 93.04% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.84% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.73% | 82.38% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.55% | 97.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.51% | 94.66% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.02% | 98.75% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.56% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.26% | 97.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.30% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.20% | 91.19% |
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 | 75214838 |
| LOTUS | LTS0093702 |
| wikiData | Q104193142 |