Nodulapeptin 849
| Internal ID | 9e211063-b4d4-4a18-94e7-f8db15d44627 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H63N7O10/c1-7-28(4)37(43(58)59)50-44(60)48-32-20-14-15-25-45-38(53)34(26-61-29(5)52)47-40(55)35(24-22-31-18-12-9-13-19-31)51(6)42(57)33(23-21-30-16-10-8-11-17-30)46-41(56)36(27(2)3)49-39(32)54/h8-13,16-19,27-28,32-37H,7,14-15,20-26H2,1-6H3,(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60) |
| InChI Key | NCWPSTXGSLXTDR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C44H63N7O10 |
| Molecular Weight | 850.00 g/mol |
| Exact Mass | 849.46364123 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 14 |
| DTXSID901046713 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8288 | 82.88% |
| Caco-2 | - | 0.8680 | 86.80% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5494 | 54.94% |
| OATP2B1 inhibitior | - | 0.5670 | 56.70% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9258 | 92.58% |
| P-glycoprotein inhibitior | + | 0.7696 | 76.96% |
| P-glycoprotein substrate | + | 0.8030 | 80.30% |
| CYP3A4 substrate | + | 0.7024 | 70.24% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7198 | 71.98% |
| CYP2C9 inhibition | - | 0.6364 | 63.64% |
| CYP2C19 inhibition | - | 0.8081 | 80.81% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.8917 | 89.17% |
| CYP2C8 inhibition | + | 0.6287 | 62.87% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6466 | 64.66% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.7758 | 77.58% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4150 | 41.50% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8875 | 88.75% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8612 | 86.12% |
| Acute Oral Toxicity (c) | III | 0.6774 | 67.74% |
| Estrogen receptor binding | + | 0.8332 | 83.32% |
| Androgen receptor binding | + | 0.7005 | 70.05% |
| Thyroid receptor binding | + | 0.6035 | 60.35% |
| Glucocorticoid receptor binding | + | 0.6595 | 65.95% |
| Aromatase binding | + | 0.5929 | 59.29% |
| PPAR gamma | + | 0.7816 | 78.16% |
| Honey bee toxicity | - | 0.8136 | 81.36% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.13% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.42% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.74% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.58% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.23% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.32% | 90.08% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 90.18% | 90.65% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.07% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.72% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.34% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 87.18% | 96.85% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.83% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.07% | 98.59% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.25% | 98.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.87% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.67% | 92.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.47% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.90% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.59% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.55% | 93.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.67% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683778 |
| LOTUS | LTS0011044 |
| wikiData | Q104203263 |