4-[[15-(5-Amino-5-iminopentyl)-2,5-dibenzyl-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]-3-(octanoylamino)-4-oxobutanoic acid
| Internal ID | 0cafc203-20a7-485b-85cb-50451a97d902 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[15-(5-amino-5-iminopentyl)-2,5-dibenzyl-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]-3-(octanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H75N9O12/c1-6-7-8-9-16-25-41(62)55-37(30-43(64)65)47(67)59-45-32(4)73-52(72)44(31(2)3)58-48(68)38(28-33-19-12-10-13-20-33)60(5)51(71)39(29-34-21-14-11-15-22-34)61-42(63)27-26-36(50(61)70)57-46(66)35(56-49(45)69)23-17-18-24-40(53)54/h10-15,19-22,31-32,35-39,42,44-45,63H,6-9,16-18,23-30H2,1-5H3,(H3,53,54)(H,55,62)(H,56,69)(H,57,66)(H,58,68)(H,59,67)(H,64,65) |
| InChI Key | OHUDQTQGOGEDNO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H75N9O12 |
| Molecular Weight | 1018.20 g/mol |
| Exact Mass | 1017.55351886 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of 4-[[15-(5-Amino-5-iminopentyl)-2,5-dibenzyl-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]-3-(octanoylamino)-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ac6aeaf0-8557-11ee-9bbb-a5c37064d3e8.jpg "2D Structure of 4-[[15-(5-Amino-5-iminopentyl)-2,5-dibenzyl-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]-3-(octanoylamino)-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5689 | 56.89% |
| Caco-2 | - | 0.8679 | 86.79% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4294 | 42.94% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8234 | 82.34% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9179 | 91.79% |
| P-glycoprotein inhibitior | + | 0.7460 | 74.60% |
| P-glycoprotein substrate | + | 0.8858 | 88.58% |
| CYP3A4 substrate | + | 0.7223 | 72.23% |
| CYP2C9 substrate | - | 0.5915 | 59.15% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | - | 0.7775 | 77.75% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | - | 0.7711 | 77.11% |
| CYP2D6 inhibition | - | 0.8744 | 87.44% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | + | 0.7248 | 72.48% |
| CYP inhibitory promiscuity | - | 0.9794 | 97.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6407 | 64.07% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.7697 | 76.97% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6522 | 65.22% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7790 | 77.90% |
| Acute Oral Toxicity (c) | III | 0.6050 | 60.50% |
| Estrogen receptor binding | + | 0.8223 | 82.23% |
| Androgen receptor binding | + | 0.6865 | 68.65% |
| Thyroid receptor binding | + | 0.5731 | 57.31% |
| Glucocorticoid receptor binding | + | 0.5842 | 58.42% |
| Aromatase binding | + | 0.6051 | 60.51% |
| PPAR gamma | + | 0.7793 | 77.93% |
| Honey bee toxicity | - | 0.7519 | 75.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8886 | 88.86% |
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 | 99.61% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.14% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.82% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.86% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.14% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.47% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.72% | 93.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.48% | 90.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.38% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.91% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.85% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.15% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.10% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.87% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.63% | 93.03% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.58% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.50% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.38% | 94.45% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.07% | 97.06% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.86% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL3468 | P55210 | Caspase-7 | 87.27% | 95.68% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.55% | 91.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.35% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.31% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.85% | 96.61% |
| CHEMBL4801 | P29466 | Caspase-1 | 81.61% | 96.85% |
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 | 146682044 |
| LOTUS | LTS0268739 |
| wikiData | Q105192294 |