[3-[[8-Butan-2-yl-2-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
| Internal ID | 24225bd3-715e-48b2-b08d-64750712bb8f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [3-[[8-butan-2-yl-2-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H60ClN9O15S/c1-5-22(2)34-42(63)68-23(3)35(51-38(59)32(55)21-67-69(64,65)66)39(60)48-28(7-6-18-47-43(45)46)36(57)49-29-16-17-33(56)53(40(29)61)31(20-24-8-12-26(44)13-9-24)41(62)52(4)30(37(58)50-34)19-25-10-14-27(54)15-11-25/h8-15,22-23,28-35,54-56H,5-7,16-21H2,1-4H3,(H,48,60)(H,49,57)(H,50,58)(H,51,59)(H4,45,46,47)(H,64,65,66) |
| InChI Key | UMAGMRJJJXPBOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H60ClN9O15S |
| Molecular Weight | 1010.50 g/mol |
| Exact Mass | 1009.3618111 g/mol |
| Topological Polar Surface Area (TPSA) | 380.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [3-[[8-Butan-2-yl-2-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/4e0436a0-8724-11ee-87d8-6997694bb6fb.jpg "2D Structure of [3-[[8-Butan-2-yl-2-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-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 | 99.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.67% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.56% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.14% | 95.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.10% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.89% | 92.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.32% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.21% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.13% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.97% | 98.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.88% | 98.59% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.37% | 95.89% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.06% | 96.31% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.90% | 95.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.52% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.44% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.64% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.72% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.41% | 97.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.29% | 85.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.95% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.90% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.86% | 86.92% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.95% | 94.66% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.94% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.72% | 94.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.08% | 95.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.96% | 93.03% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.51% | 89.67% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.58% | 92.32% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.33% | 86.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.74% | 98.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.23% | 80.71% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.08% | 97.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.81% | 96.00% |
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 | 163168685 |
| LOTUS | LTS0134581 |
| wikiData | Q104246140 |