(D-Leu1,Mdha-GS(O)H7)MC-LR
| Internal ID | d5f3bad9-de08-49c8-949d-e793e21bfe04 |
| 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]-3-(carboxymethylamino)-3-oxopropyl]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/C62H97N13O19S/c1-32(2)25-43-56(84)72-44(26-33(3)4)57(85)74-51(61(91)92)37(8)53(81)70-41(17-14-24-66-62(64)65)55(83)69-40(20-18-34(5)27-35(6)47(94-10)28-38-15-12-11-13-16-38)36(7)52(80)71-42(60(89)90)21-23-49(77)75(9)46(58(86)73-43)31-95(93)30-45(54(82)67-29-50(78)79)68-48(76)22-19-39(63)59(87)88/h11-13,15-16,18,20,27,32-33,35-37,39-47,51H,14,17,19,21-26,28-31,63H2,1-10H3,(H,67,82)(H,68,76)(H,69,83)(H,70,81)(H,71,80)(H,72,84)(H,73,86)(H,74,85)(H,78,79)(H,87,88)(H,89,90)(H,91,92)(H4,64,65,66)/b20-18+,34-27+/t35-,36-,37-,39-,40-,41-,42+,43+,44-,45-,46?,47-,51+,95?/m0/s1 |
| InChI Key | BHNCNWZXUZEONF-YNKVSUOUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C62H97N13O19S |
| Molecular Weight | 1360.60 g/mol |
| Exact Mass | 1359.67443909 g/mol |
| Topological Polar Surface Area (TPSA) | 538.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -1.87 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 29 |
| DTXSID301046684 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7251 | 72.51% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4358 | 43.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8154 | 81.54% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9513 | 95.13% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8675 | 86.75% |
| CYP3A4 substrate | + | 0.7504 | 75.04% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.9117 | 91.17% |
| CYP2C9 inhibition | - | 0.7371 | 73.71% |
| CYP2C19 inhibition | - | 0.7171 | 71.71% |
| CYP2D6 inhibition | - | 0.8648 | 86.48% |
| CYP1A2 inhibition | - | 0.7480 | 74.80% |
| CYP2C8 inhibition | + | 0.8256 | 82.56% |
| CYP inhibitory promiscuity | - | 0.9874 | 98.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7286 | 72.86% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8226 | 82.26% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9386 | 93.86% |
| Acute Oral Toxicity (c) | III | 0.5106 | 51.06% |
| Estrogen receptor binding | + | 0.6061 | 60.61% |
| Androgen receptor binding | + | 0.7284 | 72.84% |
| Thyroid receptor binding | + | 0.7013 | 70.13% |
| Glucocorticoid receptor binding | + | 0.7721 | 77.21% |
| Aromatase binding | + | 0.7450 | 74.50% |
| PPAR gamma | + | 0.7581 | 75.81% |
| Honey bee toxicity | - | 0.6560 | 65.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8069 | 80.69% |
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 | 99.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.85% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.44% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.95% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.74% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.39% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.96% | 90.20% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 93.27% | 99.52% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.85% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.56% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.92% | 92.29% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.91% | 90.08% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.53% | 97.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.38% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.37% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.16% | 97.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.96% | 99.35% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.71% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.54% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.94% | 96.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.81% | 89.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.29% | 93.04% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.13% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.73% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.48% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.80% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.47% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.24% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.58% | 100.00% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 82.10% | 97.00% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.81% | 95.72% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 155801652 |
| LOTUS | LTS0170279 |
| wikiData | Q104246735 |