Methyl 3-[9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(2-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-12,16-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate
| Internal ID | 0789ce26-e1e0-4303-8133-dcfbe8c108b2 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | methyl 3-[9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(2-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-12,16-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H61N7O12/c1-11-23(7)35(52)48-33(22(5)6)40(57)46-30(20-26-13-15-27(50)16-14-26)39(56)49-34-25(9)61-42(59)31(19-21(3)4)47-38(55)29(17-18-32(51)60-10)45-37(54)28(12-2)44-36(53)24(8)43-41(34)58/h11-16,21-22,24-25,29-31,33-34,50H,17-20H2,1-10H3,(H,43,58)(H,44,53)(H,45,54)(H,46,57)(H,47,55)(H,48,52)(H,49,56) |
| InChI Key | FRTOBMBIXPFSNI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H61N7O12 |
| Molecular Weight | 856.00 g/mol |
| Exact Mass | 855.43782041 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(2-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-12,16-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dl-val-dl-tyr-dl-xithr1-dl-ala-abu23-dehydro-dl-gluome-dl-leu-1.jpg "2D Structure of Methyl 3-[9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(2-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-12,16-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8078 | 80.78% |
| Caco-2 | - | 0.8676 | 86.76% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 0.5688 | 56.88% |
| OATP1B1 inhibitior | + | 0.7836 | 78.36% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.8654 | 86.54% |
| OCT2 inhibitior | - | 0.9140 | 91.40% |
| BSEP inhibitior | + | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | + | 0.7681 | 76.81% |
| P-glycoprotein substrate | + | 0.8828 | 88.28% |
| CYP3A4 substrate | + | 0.7179 | 71.79% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | + | 0.5236 | 52.36% |
| CYP2C9 inhibition | - | 0.7964 | 79.64% |
| CYP2C19 inhibition | - | 0.8019 | 80.19% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.8679 | 86.79% |
| CYP2C8 inhibition | + | 0.7271 | 72.71% |
| CYP inhibitory promiscuity | - | 0.7810 | 78.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.7764 | 77.64% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3774 | 37.74% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8545 | 85.45% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6055 | 60.55% |
| Acute Oral Toxicity (c) | III | 0.6249 | 62.49% |
| Estrogen receptor binding | + | 0.8201 | 82.01% |
| Androgen receptor binding | + | 0.7422 | 74.22% |
| Thyroid receptor binding | + | 0.5833 | 58.33% |
| Glucocorticoid receptor binding | + | 0.6460 | 64.60% |
| Aromatase binding | + | 0.6219 | 62.19% |
| PPAR gamma | + | 0.7746 | 77.46% |
| Honey bee toxicity | - | 0.6710 | 67.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8552 | 85.52% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.40% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.97% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.11% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.08% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.55% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.97% | 83.82% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 93.95% | 91.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.35% | 90.08% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.64% | 90.20% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.24% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.90% | 97.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.71% | 90.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.37% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.20% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.17% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.37% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.36% | 93.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.55% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.84% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.50% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.42% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.74% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.86% | 95.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.77% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.21% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL3468 | P55210 | Caspase-7 | 81.59% | 95.68% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.48% | 90.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.51% | 89.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.33% | 93.04% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.03% | 95.64% |
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 | 75080548 |
| LOTUS | LTS0166187 |
| wikiData | Q105000425 |