5-[[5-Benzyl-8-butan-2-yl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-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 | 8a0f6ad7-7b30-4452-b420-e5d85058a21e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[5-benzyl-8-butan-2-yl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-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/C54H78N8O14/c1-10-15-41(64)55-39(27-34-18-20-35(63)21-19-34)48(68)57-37(53(73)74)22-24-42(65)59-45-32(8)76-54(75)44(31(7)11-2)60-49(69)40(28-33-16-13-12-14-17-33)61(9)52(72)46(30(5)6)62-43(66)25-23-36(51(62)71)56-47(67)38(26-29(3)4)58-50(45)70/h12-14,16-21,29-32,36-40,43-46,63,66H,10-11,15,22-28H2,1-9H3,(H,55,64)(H,56,67)(H,57,68)(H,58,70)(H,59,65)(H,60,69)(H,73,74) |
| InChI Key | HVAAQTDXUSPMLD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H78N8O14 |
| Molecular Weight | 1063.20 g/mol |
| Exact Mass | 1062.56374919 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 5-[[5-Benzyl-8-butan-2-yl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-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/2023/11/7634c420-86b0-11ee-94c0-4deb6743c3ef.jpg "2D Structure of 5-[[5-Benzyl-8-butan-2-yl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-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 | - | 0.8681 | 86.81% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4466 | 44.66% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.7888 | 78.88% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8390 | 83.90% |
| BSEP inhibitior | + | 0.9212 | 92.12% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.8818 | 88.18% |
| CYP3A4 substrate | + | 0.7413 | 74.13% |
| 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 | + | 0.7983 | 79.83% |
| 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 | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6446 | 64.46% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8948 | 89.48% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6935 | 69.35% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | + | 0.7936 | 79.36% |
| Androgen receptor binding | + | 0.6946 | 69.46% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | + | 0.6295 | 62.95% |
| Aromatase binding | + | 0.6107 | 61.07% |
| PPAR gamma | + | 0.8181 | 81.81% |
| Honey bee toxicity | - | 0.6838 | 68.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 99.77% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.79% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.83% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.48% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.03% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.76% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.41% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.18% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.43% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.07% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.78% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.78% | 89.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.15% | 96.31% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.11% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.14% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.49% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.48% | 92.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.42% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.16% | 89.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.06% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.95% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.27% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.20% | 95.93% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.83% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.22% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.61% | 98.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.37% | 95.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.02% | 91.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.83% | 99.35% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.81% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.57% | 92.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.36% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.56% | 90.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.05% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56671266 |
| LOTUS | LTS0275067 |
| wikiData | Q104168426 |