[D-Asp3,Thr7]MC-RR
| Internal ID | f432c50e-2cf9-4498-8139-81b46a540b74 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(1-hydroxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)40(65)59-34(45(70)71)18-19-37(63)61-39(29(5)62)44(69)55-28(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(64)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,39,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,64)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,61,63)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28+,29?,31-,32-,33-,34+,35+,36-,39?/m0/s1 |
| InChI Key | IVVHVGUGWVJZKJ-VBYGUZBDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C48H75N13O13 |
| Molecular Weight | 1042.20 g/mol |
| Exact Mass | 1041.56072950 g/mol |
| Topological Polar Surface Area (TPSA) | 437.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -2.73 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of [D-Asp3,Thr7]MC-RR](https://plantaedb.com/storage/docs/compounds/2023/11/d-asp3thr7mc-rr.jpg "2D Structure of [D-Asp3,Thr7]MC-RR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6375 | 63.75% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7574 | 75.74% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8184 | 81.84% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8976 | 89.76% |
| P-glycoprotein inhibitior | + | 0.7460 | 74.60% |
| P-glycoprotein substrate | + | 0.8466 | 84.66% |
| CYP3A4 substrate | + | 0.7232 | 72.32% |
| CYP2C9 substrate | - | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.9436 | 94.36% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.8240 | 82.40% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.8155 | 81.55% |
| CYP2C8 inhibition | + | 0.7307 | 73.07% |
| CYP inhibitory promiscuity | - | 0.9751 | 97.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8994 | 89.94% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6975 | 69.75% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5480 | 54.80% |
| skin sensitisation | - | 0.8348 | 83.48% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7491 | 74.91% |
| Acute Oral Toxicity (c) | III | 0.5064 | 50.64% |
| Estrogen receptor binding | + | 0.7425 | 74.25% |
| Androgen receptor binding | + | 0.6714 | 67.14% |
| Thyroid receptor binding | + | 0.6371 | 63.71% |
| Glucocorticoid receptor binding | + | 0.6582 | 65.82% |
| Aromatase binding | + | 0.7010 | 70.10% |
| PPAR gamma | + | 0.7865 | 78.65% |
| Honey bee toxicity | - | 0.7077 | 70.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5626 | 56.26% |
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 | 99.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.11% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.84% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.04% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.78% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.72% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.37% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.21% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.44% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.31% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.80% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.47% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.21% | 97.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.75% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.77% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.34% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684712 |
| LOTUS | LTS0165526 |
| wikiData | Q105121320 |