(D-Leu1)MC-MR
| Internal ID | e85b1c11-6601-4411-99da-33ef7edaa00b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5-(2-methylpropyl)-8-(2-methylsulfanylethyl)-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/C51H78N10O12S/c1-28(2)25-39-48(68)57-37(22-24-74-10)47(67)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(73-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)59-39/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,68)(H,58,63)(H,59,65)(H,60,67)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37-,38+,39+,40-,42+/m0/s1 |
| InChI Key | FYIBLVGHTIMAGG-OIGYFXLDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C51H78N10O12S |
| Molecular Weight | 1055.30 g/mol |
| Exact Mass | 1054.55213914 g/mol |
| Topological Polar Surface Area (TPSA) | 368.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 18 |
| DTXSID101334633 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5791 | 57.91% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5308 | 53.08% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8183 | 81.83% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9244 | 92.44% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | + | 0.8655 | 86.55% |
| CYP3A4 substrate | + | 0.7391 | 73.91% |
| CYP2C9 substrate | + | 0.7740 | 77.40% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.7367 | 73.67% |
| CYP2C19 inhibition | - | 0.7051 | 70.51% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | - | 0.7705 | 77.05% |
| CYP2C8 inhibition | + | 0.8002 | 80.02% |
| CYP inhibitory promiscuity | - | 0.9640 | 96.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5946 | 59.46% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7086 | 70.86% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7199 | 71.99% |
| Acute Oral Toxicity (c) | I | 0.6284 | 62.84% |
| Estrogen receptor binding | + | 0.7336 | 73.36% |
| Androgen receptor binding | + | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.6583 | 65.83% |
| Glucocorticoid receptor binding | + | 0.6872 | 68.72% |
| Aromatase binding | + | 0.6639 | 66.39% |
| PPAR gamma | + | 0.7976 | 79.76% |
| Honey bee toxicity | - | 0.6525 | 65.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8366 | 83.66% |
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 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.58% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.81% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.49% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.16% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.80% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.36% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.76% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.62% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.19% | 95.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 88.81% | 99.52% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.07% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.68% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.44% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.54% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.42% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.21% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.67% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.63% | 100.00% |
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 | 155802056 |
| LOTUS | LTS0184790 |
| wikiData | Q104246695 |