5-[[5-Benzyl-8-butan-2-yl-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
| Internal ID | 2f9d425d-c8dd-4cad-a7d4-d7312972b41e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[5-benzyl-8-butan-2-yl-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H74N8O16/c1-8-13-39(63)54-37(26-32-16-18-33(62)19-17-32)47(69)57-36(52(74)75)20-23-40(64)58-44-30(6)77-53(76)43(29(5)9-2)59-48(70)38(27-31-14-11-10-12-15-31)60(7)51(73)45(28(3)4)61-41(65)24-21-35(50(61)72)56-46(68)34(55-49(44)71)22-25-42(66)67/h10-12,14-19,28-30,34-38,41,43-45,62,65H,8-9,13,20-27H2,1-7H3,(H,54,63)(H,55,71)(H,56,68)(H,57,69)(H,58,64)(H,59,70)(H,66,67)(H,74,75) |
| InChI Key | YCVYNQFZZBCUTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H74N8O16 |
| Molecular Weight | 1079.20 g/mol |
| Exact Mass | 1078.52227830 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 5-[[5-Benzyl-8-butan-2-yl-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e78c4410-81f0-11ee-b101-a7de57f27724.jpg "2D Structure of 5-[[5-Benzyl-8-butan-2-yl-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5117 | 51.17% |
| Caco-2 | - | 0.8672 | 86.72% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4466 | 44.66% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.7901 | 79.01% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8390 | 83.90% |
| BSEP inhibitior | + | 0.8995 | 89.95% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8735 | 87.35% |
| CYP3A4 substrate | + | 0.7411 | 74.11% |
| CYP2C9 substrate | - | 0.5997 | 59.97% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.6482 | 64.82% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.8206 | 82.06% |
| CYP2D6 inhibition | - | 0.8633 | 86.33% |
| CYP1A2 inhibition | - | 0.9226 | 92.26% |
| CYP2C8 inhibition | + | 0.7995 | 79.95% |
| CYP inhibitory promiscuity | - | 0.9626 | 96.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6361 | 63.61% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6483 | 64.83% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8948 | 89.48% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7827 | 78.27% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | + | 0.7927 | 79.27% |
| Androgen receptor binding | + | 0.6950 | 69.50% |
| Thyroid receptor binding | + | 0.5984 | 59.84% |
| Glucocorticoid receptor binding | + | 0.6089 | 60.89% |
| Aromatase binding | + | 0.6386 | 63.86% |
| PPAR gamma | + | 0.8082 | 80.82% |
| Honey bee toxicity | - | 0.6933 | 69.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9098 | 90.98% |
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 | 99.98% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.57% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.28% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.68% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.96% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.62% | 97.64% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.49% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.94% | 97.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.59% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.12% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.48% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.32% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.05% | 82.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.01% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.43% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.97% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.01% | 99.23% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.31% | 92.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.91% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.74% | 89.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.40% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.36% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.97% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.56% | 93.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.41% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.88% | 97.09% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 84.53% | 93.92% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.48% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.54% | 93.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.23% | 97.23% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.88% | 98.57% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.13% | 98.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.79% | 99.15% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.57% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.56% | 96.90% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.33% | 96.31% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.71% | 90.20% |
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 | 56656828 |
| LOTUS | LTS0186525 |
| wikiData | Q104201580 |