[4-[[2-Benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate
| Internal ID | 21aaf807-1fa5-49c5-a6b0-9959b056c43e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H83N9O15/c1-12-17-43(68)58-32(7)49(71)63-48(34(9)80-56(78)33(8)59-44(69)18-13-2)53(75)64-47-35(10)81-57(79)46(31(5)6)62-51(73)41(28-37-21-23-38(67)24-22-37)65(11)55(77)42(29-36-19-15-14-16-20-36)66-45(70)26-25-39(54(66)76)60-50(72)40(27-30(3)4)61-52(47)74/h14-16,19-24,30-35,39-42,45-48,67,70H,12-13,17-18,25-29H2,1-11H3,(H,58,68)(H,59,69)(H,60,72)(H,61,74)(H,62,73)(H,63,71)(H,64,75) |
| InChI Key | WQBNRZSYFLXKOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H83N9O15 |
| Molecular Weight | 1134.30 g/mol |
| Exact Mass | 1133.60086297 g/mol |
| Topological Polar Surface Area (TPSA) | 337.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [4-[[2-Benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6140a120-8809-11ee-8471-e16cd1eee78e.jpg "2D Structure of [4-[[2-Benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5629 | 56.29% |
| Caco-2 | - | 0.8648 | 86.48% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4390 | 43.90% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.7977 | 79.77% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8640 | 86.40% |
| BSEP inhibitior | + | 0.9280 | 92.80% |
| P-glycoprotein inhibitior | + | 0.7442 | 74.42% |
| P-glycoprotein substrate | + | 0.8881 | 88.81% |
| CYP3A4 substrate | + | 0.7411 | 74.11% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.6426 | 64.26% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.8095 | 80.95% |
| CYP2D6 inhibition | - | 0.8414 | 84.14% |
| CYP1A2 inhibition | - | 0.9152 | 91.52% |
| CYP2C8 inhibition | + | 0.7868 | 78.68% |
| CYP inhibitory promiscuity | - | 0.9138 | 91.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8987 | 89.87% |
| Skin irritation | - | 0.7965 | 79.65% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3830 | 38.30% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5721 | 57.21% |
| skin sensitisation | - | 0.9022 | 90.22% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6656 | 66.56% |
| Acute Oral Toxicity (c) | III | 0.6694 | 66.94% |
| Estrogen receptor binding | + | 0.7994 | 79.94% |
| Androgen receptor binding | + | 0.7350 | 73.50% |
| Thyroid receptor binding | + | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | + | 0.6762 | 67.62% |
| Aromatase binding | + | 0.6486 | 64.86% |
| PPAR gamma | + | 0.8316 | 83.16% |
| Honey bee toxicity | - | 0.6826 | 68.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 98.99% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.43% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.20% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.92% | 90.93% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.95% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.52% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.85% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.25% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.09% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.07% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.16% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.71% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.00% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.21% | 92.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.87% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.55% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.14% | 98.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.43% | 92.12% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.34% | 96.61% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.40% | 93.04% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.28% | 98.59% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.27% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163115005 |
| LOTUS | LTS0169514 |
| wikiData | Q104887278 |