(D-Leu1,Mdha-GluCys(O)7)MC-LR
| Internal ID | 791253f5-d4a8-43d3-98cc-6cae441496f3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfinylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H94N12O18S/c1-31(2)25-42-53(78)69-43(26-32(3)4)54(79)71-49(59(87)88)36(8)51(76)67-40(17-14-24-64-60(62)63)52(77)66-39(20-18-33(5)27-34(6)46(90-10)28-37-15-12-11-13-16-37)35(7)50(75)68-41(57(83)84)21-23-48(74)72(9)45(55(80)70-42)30-91(89)29-44(58(85)86)65-47(73)22-19-38(61)56(81)82/h11-13,15-16,18,20,27,31-32,34-36,38-46,49H,14,17,19,21-26,28-30,61H2,1-10H3,(H,65,73)(H,66,77)(H,67,76)(H,68,75)(H,69,78)(H,70,80)(H,71,79)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H4,62,63,64)/b20-18+,33-27+/t34-,35-,36-,38-,39-,40-,41+,42+,43-,44-,45?,46-,49+,91?/m0/s1 |
| InChI Key | KMKFAGRMGIMMRM-ZJDQKBGBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C60H94N12O18S |
| Molecular Weight | 1303.50 g/mol |
| Exact Mass | 1302.65297537 g/mol |
| Topological Polar Surface Area (TPSA) | 509.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 27 |
| DTXSID101046402 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6938 | 69.38% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4647 | 46.47% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8156 | 81.56% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9507 | 95.07% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8678 | 86.78% |
| CYP3A4 substrate | + | 0.7485 | 74.85% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.7371 | 73.71% |
| CYP2C19 inhibition | - | 0.7126 | 71.26% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | - | 0.7410 | 74.10% |
| CYP2C8 inhibition | + | 0.8108 | 81.08% |
| CYP inhibitory promiscuity | - | 0.9855 | 98.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5956 | 59.56% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7292 | 72.92% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8236 | 82.36% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8597 | 85.97% |
| Acute Oral Toxicity (c) | III | 0.4993 | 49.93% |
| Estrogen receptor binding | + | 0.6273 | 62.73% |
| Androgen receptor binding | + | 0.7309 | 73.09% |
| Thyroid receptor binding | + | 0.7021 | 70.21% |
| Glucocorticoid receptor binding | + | 0.7706 | 77.06% |
| Aromatase binding | + | 0.7391 | 73.91% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.6621 | 66.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8708 | 87.08% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 100.00% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.42% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.07% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.79% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.24% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.06% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.63% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.58% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.85% | 92.29% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 90.12% | 99.52% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.03% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.53% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.13% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.69% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.39% | 97.64% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.21% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.82% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.04% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.58% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.34% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.16% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.54% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.26% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.35% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.19% | 97.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.13% | 93.67% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.92% | 89.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.92% | 98.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.82% | 99.35% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.70% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.84% | 95.93% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.69% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 155802162 |
| LOTUS | LTS0220609 |
| wikiData | Q105185173 |