Largamide C methylester
| Internal ID | aa5e228d-a031-4364-8894-dd88dd233019 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | methyl 3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-3-[4-(4-hydroxyphenyl)butyl]-15-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H65N7O13/c1-9-27(5)41(59)54-39(26(3)4)46(64)53-37(25-31-17-21-33(57)22-18-31)45(63)55-40-29(7)68-48(66)36(14-12-11-13-30-15-19-32(56)20-16-30)52-44(62)35(23-24-38(58)67-8)51-43(61)34(10-2)50-42(60)28(6)49-47(40)65/h9-10,15-22,26,28-29,35-37,39-40,56-57H,11-14,23-25H2,1-8H3,(H,49,65)(H,50,60)(H,51,61)(H,52,62)(H,53,64)(H,54,59)(H,55,63)/b27-9+,34-10-/t28-,29+,35+,36-,37+,39-,40-/m0/s1 |
| InChI Key | NAZUYCXUCYIOEE-CYRUMPTJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C48H65N7O13 |
| Molecular Weight | 948.10 g/mol |
| Exact Mass | 947.46403515 g/mol |
| Topological Polar Surface Area (TPSA) | 297.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 17 |
| MLS003235794 |
| SMR001918758 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7426 | 74.26% |
| Caco-2 | - | 0.8671 | 86.71% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7148 | 71.48% |
| OATP2B1 inhibitior | - | 0.5709 | 57.09% |
| OATP1B1 inhibitior | + | 0.7743 | 77.43% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.8654 | 86.54% |
| OCT2 inhibitior | - | 0.9640 | 96.40% |
| BSEP inhibitior | + | 0.9139 | 91.39% |
| P-glycoprotein inhibitior | + | 0.7629 | 76.29% |
| P-glycoprotein substrate | + | 0.8890 | 88.90% |
| CYP3A4 substrate | + | 0.7331 | 73.31% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | + | 0.6782 | 67.82% |
| CYP2C9 inhibition | - | 0.7723 | 77.23% |
| CYP2C19 inhibition | - | 0.7726 | 77.26% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | - | 0.8522 | 85.22% |
| CYP2C8 inhibition | + | 0.7538 | 75.38% |
| CYP inhibitory promiscuity | - | 0.6126 | 61.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.5622 | 56.22% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6669 | 66.69% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8695 | 86.95% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6719 | 67.19% |
| Acute Oral Toxicity (c) | III | 0.6379 | 63.79% |
| Estrogen receptor binding | + | 0.8101 | 81.01% |
| Androgen receptor binding | + | 0.7834 | 78.34% |
| Thyroid receptor binding | + | 0.5770 | 57.70% |
| Glucocorticoid receptor binding | + | 0.5839 | 58.39% |
| Aromatase binding | + | 0.6182 | 61.82% |
| PPAR gamma | + | 0.7769 | 77.69% |
| Honey bee toxicity | - | 0.6698 | 66.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 | 99.52% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.44% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.50% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.20% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.37% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.61% | 85.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.94% | 99.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.72% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.41% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.35% | 90.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.06% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.10% | 89.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.66% | 90.20% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.65% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.87% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.38% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.34% | 94.75% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.20% | 91.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.97% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.70% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.40% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.91% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.86% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.57% | 85.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.69% | 98.05% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.53% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.04% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.96% | 93.04% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.52% | 85.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.42% | 95.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.07% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44606854 |
| LOTUS | LTS0181023 |
| wikiData | Q105176664 |