Unk-DL-Val-DL-Tyr-DL-xiThr(1)-DL-Ala-Abu(2,3-dehydro)-DL-Glu-DL-Leu-(1)
| Internal ID | 986e05fc-c91c-4ec6-b3f5-4d8c9438d54a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 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]propanoic acid |
| SMILES (Canonical) | CC=C1C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N1)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C(=CC)C)C)CC(C)C)CCC(=O)O |
| SMILES (Isomeric) | CC=C1C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N1)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C(=CC)C)C)CC(C)C)CCC(=O)O |
| InChI | InChI=1S/C41H59N7O12/c1-10-22(7)34(52)47-32(21(5)6)39(57)45-29(19-25-12-14-26(49)15-13-25)38(56)48-33-24(9)60-41(59)30(18-20(3)4)46-37(55)28(16-17-31(50)51)44-36(54)27(11-2)43-35(53)23(8)42-40(33)58/h10-15,20-21,23-24,28-30,32-33,49H,16-19H2,1-9H3,(H,42,58)(H,43,53)(H,44,54)(H,45,57)(H,46,55)(H,47,52)(H,48,56)(H,50,51) |
| InChI Key | MGKHXOIUPIEHMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H59N7O12 |
| Molecular Weight | 841.90 g/mol |
| Exact Mass | 841.42217034 g/mol |
| Topological Polar Surface Area (TPSA) | 288.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8278 | 82.78% |
| Caco-2 | - | 0.8713 | 87.13% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6657 | 66.57% |
| OATP2B1 inhibitior | + | 0.5668 | 56.68% |
| OATP1B1 inhibitior | + | 0.7891 | 78.91% |
| OATP1B3 inhibitior | + | 0.9225 | 92.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9140 | 91.40% |
| BSEP inhibitior | + | 0.8843 | 88.43% |
| P-glycoprotein inhibitior | + | 0.7532 | 75.32% |
| P-glycoprotein substrate | + | 0.8816 | 88.16% |
| CYP3A4 substrate | + | 0.7050 | 70.50% |
| CYP2C9 substrate | + | 0.6148 | 61.48% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.5885 | 58.85% |
| CYP2C9 inhibition | - | 0.8279 | 82.79% |
| CYP2C19 inhibition | - | 0.7898 | 78.98% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.9154 | 91.54% |
| CYP2C8 inhibition | + | 0.6955 | 69.55% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.5737 | 57.37% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9093 | 90.93% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4556 | 45.56% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.6062 | 60.62% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.5772 | 57.72% |
| Glucocorticoid receptor binding | + | 0.6355 | 63.55% |
| Aromatase binding | + | 0.6028 | 60.28% |
| PPAR gamma | + | 0.7584 | 75.84% |
| Honey bee toxicity | - | 0.7159 | 71.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8168 | 81.68% |
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 | 99.64% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.93% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.13% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.91% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.30% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.14% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.91% | 93.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.85% | 90.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.82% | 85.11% |
| CHEMBL3468 | P55210 | Caspase-7 | 92.00% | 95.68% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.91% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.75% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.77% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.16% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.47% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.06% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.95% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.39% | 97.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.14% | 85.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.71% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.65% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.03% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.93% | 90.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.50% | 95.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.35% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.21% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.98% | 94.75% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.39% | 92.32% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.24% | 99.15% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.07% | 97.64% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.07% | 95.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.46% | 91.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75632862 |
| LOTUS | LTS0144929 |
| wikiData | Q105163380 |