[3-[[5-Benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2-hydroxy-3-oxopropyl] hydrogen sulfate
| Internal ID | c89c0529-77e5-4df7-89aa-890166f55955 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [3-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2-hydroxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H61N9O14S/c1-7-21(4)31-37(56)47(6)26(18-23-12-9-8-10-13-23)33(52)45-29(20(2)3)38(57)62-22(5)30(46-34(53)27(49)19-61-63(58,59)60)35(54)43-24(14-11-17-42-39(40)41)32(51)44-25-15-16-28(50)48(31)36(25)55/h8-10,12-13,20-22,24-31,49-50H,7,11,14-19H2,1-6H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)(H,58,59,60) |
| InChI Key | JYIHYFZAIPDBTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H61N9O14S |
| Molecular Weight | 912.00 g/mol |
| Exact Mass | 911.40586883 g/mol |
| Topological Polar Surface Area (TPSA) | 360.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -2.81 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [3-[[5-Benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2-hydroxy-3-oxopropyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/58948e20-8308-11ee-8b02-c19fd2e7c32d.jpg "2D Structure of [3-[[5-Benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2-hydroxy-3-oxopropyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6334 | 63.34% |
| Caco-2 | - | 0.8687 | 86.87% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5389 | 53.89% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8300 | 83.00% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8769 | 87.69% |
| CYP3A4 substrate | + | 0.7293 | 72.93% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.9186 | 91.86% |
| CYP2C9 inhibition | - | 0.7333 | 73.33% |
| CYP2C19 inhibition | - | 0.7093 | 70.93% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | - | 0.7394 | 73.94% |
| CYP2C8 inhibition | + | 0.7479 | 74.79% |
| CYP inhibitory promiscuity | - | 0.9755 | 97.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5535 | 55.35% |
| Carcinogenicity (trinary) | Non-required | 0.5751 | 57.51% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4673 | 46.73% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5085 | 50.85% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7595 | 75.95% |
| Acute Oral Toxicity (c) | III | 0.5774 | 57.74% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.6639 | 66.39% |
| Thyroid receptor binding | + | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | + | 0.6747 | 67.47% |
| Aromatase binding | + | 0.5873 | 58.73% |
| PPAR gamma | + | 0.7883 | 78.83% |
| Honey bee toxicity | - | 0.7145 | 71.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7975 | 79.75% |
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 | 99.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.59% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.96% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.26% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.74% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.61% | 93.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.18% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.72% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.84% | 96.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.88% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.85% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.84% | 94.66% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.71% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.83% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.71% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.35% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.07% | 97.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.78% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.14% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.95% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.75% | 96.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.42% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.21% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.16% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.22% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
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compound!
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| PubChem | 162851481 |
| LOTUS | LTS0047535 |
| wikiData | Q104887517 |