[D-Asp3,DMAdda5]MC-LA
| Internal ID | b4f646fe-62ba-49da-ac53-9d6dde07f2c7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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/C44H63N7O12/c1-23(2)19-33-42(59)50-34(44(62)63)22-36(53)45-27(6)39(56)47-31(16-15-24(3)20-25(4)35(52)21-30-13-11-10-12-14-30)26(5)38(55)48-32(43(60)61)17-18-37(54)51(9)29(8)41(58)46-28(7)40(57)49-33/h10-16,20,23,25-28,31-35,52H,8,17-19,21-22H2,1-7,9H3,(H,45,53)(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,50,59)(H,60,61)(H,62,63)/b16-15+,24-20+/t25-,26-,27-,28+,31-,32+,33-,34+,35-/m0/s1 |
| InChI Key | YEECPBMSOJOCFK-BSBXEUFZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C44H63N7O12 |
| Molecular Weight | 882.00 g/mol |
| Exact Mass | 881.45347047 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| [D-Asp(3),DMAdda5]MC-LA |
| DTXSID901334401 |
![2D Structure of [D-Asp3,DMAdda5]MC-LA](https://plantaedb.com/storage/docs/compounds/2023/11/d-asp3dmadda5mc-la.jpg "2D Structure of [D-Asp3,DMAdda5]MC-LA")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8670 | 86.70% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6790 | 67.90% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.8274 | 82.74% |
| OATP1B3 inhibitior | + | 0.8939 | 89.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.8447 | 84.47% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.8447 | 84.47% |
| CYP3A4 substrate | + | 0.7144 | 71.44% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8676 | 86.76% |
| CYP3A4 inhibition | + | 0.5640 | 56.40% |
| CYP2C9 inhibition | - | 0.7683 | 76.83% |
| CYP2C19 inhibition | - | 0.7490 | 74.90% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.8225 | 82.25% |
| CYP2C8 inhibition | + | 0.6484 | 64.84% |
| CYP inhibitory promiscuity | - | 0.8937 | 89.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6203 | 62.03% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9058 | 90.58% |
| Skin irritation | - | 0.7657 | 76.57% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6584 | 65.84% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5462 | 54.62% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8760 | 87.60% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.8000 | 80.00% |
| Androgen receptor binding | + | 0.7416 | 74.16% |
| Thyroid receptor binding | + | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | + | 0.5947 | 59.47% |
| Aromatase binding | + | 0.5702 | 57.02% |
| PPAR gamma | + | 0.7668 | 76.68% |
| Honey bee toxicity | - | 0.7291 | 72.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8864 | 88.64% |
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 | 99.89% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.76% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.05% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.53% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.01% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.82% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.03% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.74% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.00% | 91.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.20% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.02% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.03% | 88.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.98% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.95% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.91% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.73% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.07% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.13% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.07% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684713 |
| LOTUS | LTS0241839 |
| wikiData | Q104246550 |