[D-Asp3,Dha7]MC-FR
| Internal ID | f3132cdf-07d3-4db3-a3b4-e9e83ca970a8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-2-methylidene-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/C50H68N10O12/c1-28(24-29(2)40(72-6)26-34-16-11-8-12-17-34)19-20-35-30(3)43(63)58-37(48(68)69)21-22-41(61)54-31(4)44(64)55-32(5)45(65)59-38(25-33-14-9-7-10-15-33)47(67)60-39(49(70)71)27-42(62)56-36(46(66)57-35)18-13-23-53-50(51)52/h7-12,14-17,19-20,24,29-30,32,35-40H,4,13,18,21-23,25-27H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,63)(H,59,65)(H,60,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-24+/t29-,30-,32+,35-,36-,37+,38-,39+,40-/m0/s1 |
| InChI Key | NELUXDWVSZSXBG-MCVAKWTKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C50H68N10O12 |
| Molecular Weight | 1001.10 g/mol |
| Exact Mass | 1000.50181764 g/mol |
| Topological Polar Surface Area (TPSA) | 352.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 15 |
| DTXSID201046736 |
![2D Structure of [D-Asp3,Dha7]MC-FR](https://plantaedb.com/storage/docs/compounds/2023/11/d-asp3dha7mc-fr.jpg "2D Structure of [D-Asp3,Dha7]MC-FR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5670 | 56.70% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7738 | 77.38% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.8188 | 81.88% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9238 | 92.38% |
| P-glycoprotein inhibitior | + | 0.7486 | 74.86% |
| P-glycoprotein substrate | + | 0.8466 | 84.66% |
| CYP3A4 substrate | + | 0.7336 | 73.36% |
| CYP2C9 substrate | + | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.8223 | 82.23% |
| CYP2C9 inhibition | - | 0.7790 | 77.90% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | - | 0.8882 | 88.82% |
| CYP1A2 inhibition | - | 0.8086 | 80.86% |
| CYP2C8 inhibition | + | 0.7817 | 78.17% |
| CYP inhibitory promiscuity | - | 0.8921 | 89.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7703 | 77.03% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5432 | 54.32% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5895 | 58.95% |
| Acute Oral Toxicity (c) | III | 0.4590 | 45.90% |
| Estrogen receptor binding | + | 0.7580 | 75.80% |
| Androgen receptor binding | + | 0.7118 | 71.18% |
| Thyroid receptor binding | + | 0.6463 | 64.63% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | + | 0.6418 | 64.18% |
| PPAR gamma | + | 0.7822 | 78.22% |
| Honey bee toxicity | - | 0.6692 | 66.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8746 | 87.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.26% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.32% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.09% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.49% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.93% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.89% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.22% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.98% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.28% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.03% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.41% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.35% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.63% | 90.08% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.33% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.22% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.05% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.04% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.47% | 94.75% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 85.09% | 99.52% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.53% | 98.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.31% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.58% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.45% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.35% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.53% | 85.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.75% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 91.19% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.81% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.56% | 97.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.03% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684725 |
| LOTUS | LTS0191431 |
| wikiData | Q105178038 |