Nodulapeptin 863
| Internal ID | ebf2d112-f522-4b75-8a26-fc9cc48f77fa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[3-(acetyloxymethyl)-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)COC(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3 |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)COC(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3 |
| InChI | InChI=1S/C45H65N7O10/c1-7-28(3)37-42(57)47-34(24-22-31-17-11-9-12-18-31)43(58)52(6)36(25-23-32-19-13-10-14-20-32)41(56)48-35(27-62-30(5)53)39(54)46-26-16-15-21-33(40(55)50-37)49-45(61)51-38(44(59)60)29(4)8-2/h9-14,17-20,28-29,33-38H,7-8,15-16,21-27H2,1-6H3,(H,46,54)(H,47,57)(H,48,56)(H,50,55)(H,59,60)(H2,49,51,61) |
| InChI Key | JWTLSWXNBWLNPD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H65N7O10 |
| Molecular Weight | 864.00 g/mol |
| Exact Mass | 863.47929130 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 15 |
| 2-[[3-(acetyloxymethyl)-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
| 2-(((3-((acetyloxy)methyl)-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-7-methyl-8-oxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-3-methylpentanoate |
| 2-((3-(acetyloxymethyl)-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-3-methylpentanoic acid |
| 2-[({3-[(acetyloxy)methyl]-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-7-methyl-8-oxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]-3-methylpentanoate |
| RefChem:166329 |
| NP 863 |
| 2-(3-(3-(acetoxymethyl)-12-(sec-butyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-diphenethyl-1,4,7,10,13-pentaazacyclononadecan-15-yl)ureido)-3-methylpentanoic acid |
| CHEBI:213756 |
| DTXSID601335624 |
| N-({3-[(Acetyloxy)methyl]-12-(butan-2-yl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)isoleucine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7639 | 76.39% |
| Caco-2 | - | 0.8668 | 86.68% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5544 | 55.44% |
| OATP2B1 inhibitior | - | 0.7031 | 70.31% |
| OATP1B1 inhibitior | + | 0.8327 | 83.27% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | + | 0.7682 | 76.82% |
| P-glycoprotein substrate | + | 0.8016 | 80.16% |
| CYP3A4 substrate | + | 0.7069 | 70.69% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.6764 | 67.64% |
| CYP2C9 inhibition | - | 0.6462 | 64.62% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.8800 | 88.00% |
| CYP1A2 inhibition | - | 0.8901 | 89.01% |
| CYP2C8 inhibition | + | 0.6225 | 62.25% |
| CYP inhibitory promiscuity | - | 0.8817 | 88.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6465 | 64.65% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4149 | 41.49% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5981 | 59.81% |
| skin sensitisation | - | 0.8937 | 89.37% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | III | 0.6683 | 66.83% |
| Estrogen receptor binding | + | 0.8362 | 83.62% |
| Androgen receptor binding | + | 0.7077 | 70.77% |
| Thyroid receptor binding | + | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | + | 0.6544 | 65.44% |
| Aromatase binding | + | 0.6053 | 60.53% |
| PPAR gamma | + | 0.7766 | 77.66% |
| Honey bee toxicity | - | 0.7886 | 78.86% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.01% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.82% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.00% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.59% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.98% | 90.17% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 90.67% | 90.65% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.81% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.39% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.05% | 97.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.07% | 92.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.54% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.92% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.93% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.85% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL268 | P43235 | Cathepsin K | 84.43% | 96.85% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.63% | 92.62% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.72% | 98.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.41% | 93.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.91% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.20% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.19% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.12% | 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 | 146683777 |
| LOTUS | LTS0201736 |
| wikiData | Q104203245 |