[ADMAdda5]MC-RR
| Internal ID | 3fc2a654-8c97-4be2-8902-b9aa90a1b836 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-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/C50H75N13O13/c1-26(24-27(2)38(76-32(7)64)25-33-14-10-9-11-15-33)18-19-34-28(3)41(66)61-37(47(72)73)20-21-39(65)63(8)31(6)44(69)57-30(5)43(68)60-36(17-13-23-56-50(53)54)46(71)62-40(48(74)75)29(4)42(67)59-35(45(70)58-34)16-12-22-55-49(51)52/h9-11,14-15,18-19,24,27-30,34-38,40H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,51,52,55)(H4,53,54,56)/b19-18+,26-24+/t27-,28-,29-,30+,34-,35-,36-,37+,38-,40+/m0/s1 |
| InChI Key | XRUQQFIWAFYUJA-SXWZSMJNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C50H75N13O13 |
| Molecular Weight | 1066.20 g/mol |
| Exact Mass | 1065.56072950 g/mol |
| Topological Polar Surface Area (TPSA) | 425.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -1.46 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [ADMAdda5]MC-RR](https://plantaedb.com/storage/docs/compounds/2023/11/admadda5mc-rr.jpg "2D Structure of [ADMAdda5]MC-RR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7466 | 74.66% |
| Caco-2 | - | 0.8640 | 86.40% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6351 | 63.51% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8781 | 87.81% |
| P-glycoprotein inhibitior | + | 0.7449 | 74.49% |
| P-glycoprotein substrate | + | 0.8539 | 85.39% |
| CYP3A4 substrate | + | 0.7346 | 73.46% |
| CYP2C9 substrate | - | 0.6215 | 62.15% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8820 | 88.20% |
| CYP2C9 inhibition | - | 0.7281 | 72.81% |
| CYP2C19 inhibition | - | 0.7295 | 72.95% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.7538 | 75.38% |
| CYP2C8 inhibition | + | 0.7603 | 76.03% |
| CYP inhibitory promiscuity | - | 0.9457 | 94.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5894 | 58.94% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6946 | 69.46% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6424 | 64.24% |
| skin sensitisation | - | 0.8314 | 83.14% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6791 | 67.91% |
| Acute Oral Toxicity (c) | I | 0.6316 | 63.16% |
| Estrogen receptor binding | + | 0.7018 | 70.18% |
| Androgen receptor binding | + | 0.7271 | 72.71% |
| Thyroid receptor binding | + | 0.6711 | 67.11% |
| Glucocorticoid receptor binding | + | 0.6743 | 67.43% |
| Aromatase binding | + | 0.6922 | 69.22% |
| PPAR gamma | + | 0.7783 | 77.83% |
| Honey bee toxicity | - | 0.6989 | 69.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.3820 | 38.20% |
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 | 99.93% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.06% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.49% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.14% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.19% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.05% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.91% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.04% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.58% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.48% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.65% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.95% | 97.09% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 84.32% | 99.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.18% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.98% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.82% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.24% | 90.08% |
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 | 146684855 |
| LOTUS | LTS0040534 |
| wikiData | Q105340788 |