[D-Leu1,Mdha-GluCys7]MC-LR
| Internal ID | a40c306e-9f43-4957-a9b4-fbda4bba1e5c |
| 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]sulfanylmethyl]-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) | CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)CSCC(C(=O)O)NC(=O)CCC(C(=O)O)N)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CSC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C |
| InChI | InChI=1S/C60H94N12O17S/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(89-10)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)30-90-29-44(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+/m0/s1 |
| InChI Key | WRJSBJQBDKYVCM-STYWWRLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H94N12O17S |
| Molecular Weight | 1287.50 g/mol |
| Exact Mass | 1286.65806075 g/mol |
| Topological Polar Surface Area (TPSA) | 498.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.01 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of [D-Leu1,Mdha-GluCys7]MC-LR](https://plantaedb.com/storage/docs/compounds/2023/11/d-leu1mdha-glucys7mc-lr.jpg "2D Structure of [D-Leu1,Mdha-GluCys7]MC-LR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5750 | 57.50% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5853 | 58.53% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8148 | 81.48% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.8632 | 86.32% |
| CYP3A4 substrate | + | 0.7492 | 74.92% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | - | 0.9218 | 92.18% |
| CYP2C9 inhibition | - | 0.7648 | 76.48% |
| CYP2C19 inhibition | - | 0.7306 | 73.06% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.7930 | 79.30% |
| CYP2C8 inhibition | + | 0.8022 | 80.22% |
| CYP inhibitory promiscuity | - | 0.9774 | 97.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6069 | 60.69% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8964 | 89.64% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7226 | 72.26% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8697 | 86.97% |
| Acute Oral Toxicity (c) | I | 0.4496 | 44.96% |
| Estrogen receptor binding | + | 0.6448 | 64.48% |
| Androgen receptor binding | + | 0.7363 | 73.63% |
| Thyroid receptor binding | + | 0.6982 | 69.82% |
| Glucocorticoid receptor binding | + | 0.7625 | 76.25% |
| Aromatase binding | + | 0.7295 | 72.95% |
| PPAR gamma | + | 0.7838 | 78.38% |
| Honey bee toxicity | - | 0.6580 | 65.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8239 | 82.39% |
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 | 99.57% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.24% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.71% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.49% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.36% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.19% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.68% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.43% | 97.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.40% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.46% | 96.47% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 90.12% | 99.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.09% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.55% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.93% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.72% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.79% | 92.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.79% | 97.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.49% | 98.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.29% | 98.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.15% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.94% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.74% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.02% | 97.23% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 84.88% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.80% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 83.07% | 95.42% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.21% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.53% | 97.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.85% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.13% | 97.50% |
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 | 155802401 |
| LOTUS | LTS0199630 |
| wikiData | Q104246731 |