[3-[[1-[[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]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
| Internal ID | 3590039c-a626-42e1-8894-f402549a6951 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [3-[[1-[[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]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69) |
| InChI Key | VVBXXVAFSPEIJQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H72N10O16S |
| Molecular Weight | 1041.20 g/mol |
| Exact Mass | 1040.48484742 g/mol |
| Topological Polar Surface Area (TPSA) | 409.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [3-[[1-[[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]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/30b86e60-822a-11ee-b90f-3dd579393c38.jpg "2D Structure of [3-[[1-[[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]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate")
| 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 | 99.87% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.78% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.53% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.32% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.93% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.63% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.86% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.01% | 98.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.68% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.60% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.57% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.35% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.54% | 95.93% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.73% | 93.10% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.67% | 98.57% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.51% | 89.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.31% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.29% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.17% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.02% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.60% | 94.66% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.68% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.08% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.99% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.46% | 96.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.34% | 98.59% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.17% | 95.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.89% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.23% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 84.86% | 96.85% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.72% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.62% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.50% | 92.32% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.04% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.95% | 93.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.91% | 85.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.77% | 96.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.89% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.77% | 96.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.37% | 96.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.13% | 97.33% |
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 | 4470980 |
| LOTUS | LTS0053455 |
| wikiData | Q104887394 |