[D-Leu1,Mdha-GSH7]MC-LR
| Internal ID | fe8ecf07-2194-4ac4-a49f-feb556c358b6 |
| 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]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)NCC(=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)NCC(=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/C62H97N13O18S/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(93-10)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)31-94-30-45(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+/m0/s1 |
| InChI Key | MVFPUYGZNZXUAN-HSROGDTGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H97N13O18S |
| Molecular Weight | 1344.60 g/mol |
| Exact Mass | 1343.67952447 g/mol |
| Topological Polar Surface Area (TPSA) | 527.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.89 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of [D-Leu1,Mdha-GSH7]MC-LR](https://plantaedb.com/storage/docs/compounds/2023/11/d-leu1mdha-gsh7mc-lr.jpg "2D Structure of [D-Leu1,Mdha-GSH7]MC-LR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6188 | 61.88% |
| Caco-2 | - | 0.8659 | 86.59% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5423 | 54.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8164 | 81.64% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9665 | 96.65% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.8643 | 86.43% |
| CYP3A4 substrate | + | 0.7513 | 75.13% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | - | 0.9320 | 93.20% |
| CYP2C9 inhibition | - | 0.7640 | 76.40% |
| CYP2C19 inhibition | - | 0.7376 | 73.76% |
| CYP2D6 inhibition | - | 0.8955 | 89.55% |
| CYP1A2 inhibition | - | 0.8043 | 80.43% |
| CYP2C8 inhibition | + | 0.8202 | 82.02% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6067 | 60.67% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7283 | 72.83% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8309 | 83.09% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9348 | 93.48% |
| Acute Oral Toxicity (c) | I | 0.3854 | 38.54% |
| Estrogen receptor binding | + | 0.6130 | 61.30% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.6893 | 68.93% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.7413 | 74.13% |
| PPAR gamma | + | 0.7568 | 75.68% |
| Honey bee toxicity | - | 0.6521 | 65.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7391 | 73.91% |
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 | 99.54% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.75% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.14% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.82% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.33% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.22% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.15% | 97.14% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.55% | 96.67% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.52% | 94.66% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.29% | 90.17% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 93.16% | 99.52% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.97% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.36% | 90.08% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.03% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.87% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.70% | 96.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.39% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.49% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.53% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.32% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.23% | 98.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.92% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.90% | 92.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.09% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.01% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.90% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.71% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.41% | 89.63% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.86% | 93.67% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.61% | 96.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.48% | 97.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.37% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.99% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.59% | 97.33% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.35% | 97.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.83% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.74% | 95.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.64% | 88.42% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.07% | 91.71% |
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| PubChem | 155802204 |
| LOTUS | LTS0112672 |
| wikiData | Q104246734 |