4-[[15-[3-(Diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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-(hexanoylamino)-4-oxobutanoic acid
| Internal ID | faf3c3d4-a8be-414c-9750-f03a05ee928c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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-(hexanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H72N10O13/c1-8-9-10-13-34(58)50-31(23-36(60)61)40(63)54-38-26(6)69-45(68)37(25(4)5)53-41(64)32(22-27-14-16-28(57)17-15-27)55(7)44(67)33(21-24(2)3)56-35(59)19-18-30(43(56)66)52-39(62)29(51-42(38)65)12-11-20-49-46(47)48/h14-17,24-26,29-33,35,37-38,57,59H,8-13,18-23H2,1-7H3,(H,50,58)(H,51,65)(H,52,62)(H,53,64)(H,54,63)(H,60,61)(H4,47,48,49) |
| InChI Key | NKYQWHNOQNOLGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H72N10O13 |
| Molecular Weight | 973.10 g/mol |
| Exact Mass | 972.52803239 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 4-[[15-[3-(Diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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-(hexanoylamino)-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e5959ac0-8601-11ee-97c9-259b826a70a7.jpg "2D Structure of 4-[[15-[3-(Diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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-(hexanoylamino)-4-oxobutanoic 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 | 99.94% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.60% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.26% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.41% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.21% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.21% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.53% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.17% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.81% | 93.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.06% | 99.35% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.79% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.60% | 98.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.94% | 93.67% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 90.48% | 99.52% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.29% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.06% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.43% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.24% | 97.23% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.98% | 97.06% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.22% | 97.64% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.82% | 93.04% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.46% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.37% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.29% | 94.66% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.25% | 93.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.84% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.73% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.59% | 100.00% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 83.49% | 97.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.23% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.66% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.57% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.42% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.60% | 92.32% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.66% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.63% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.57% | 90.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.38% | 85.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.26% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163062531 |
| LOTUS | LTS0130402 |
| wikiData | Q104172605 |