Nodulapeptin 807
| Internal ID | e3c2cafe-13f9-4dc7-b7d1-a440e1bf7176 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[3-(hydroxymethyl)-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) | CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)C(C)C)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)CO |
| SMILES (Isomeric) | CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)C(C)C)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)CO |
| InChI | InChI=1S/C42H61N7O9/c1-6-27(4)35(41(56)57)48-42(58)46-30-19-13-14-24-43-36(51)32(25-50)45-38(53)33(23-21-29-17-11-8-12-18-29)49(5)40(55)31(22-20-28-15-9-7-10-16-28)44-39(54)34(26(2)3)47-37(30)52/h7-12,15-18,26-27,30-35,50H,6,13-14,19-25H2,1-5H3,(H,43,51)(H,44,54)(H,45,53)(H,47,52)(H,56,57)(H2,46,48,58) |
| InChI Key | RPTCZWVFLDVHRZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H61N7O9 |
| Molecular Weight | 808.00 g/mol |
| Exact Mass | 807.45307655 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| DTXSID901333910 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7070 | 70.70% |
| Caco-2 | - | 0.8730 | 87.30% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4751 | 47.51% |
| OATP2B1 inhibitior | + | 0.5629 | 56.29% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9034 | 90.34% |
| P-glycoprotein inhibitior | + | 0.7540 | 75.40% |
| P-glycoprotein substrate | + | 0.8138 | 81.38% |
| CYP3A4 substrate | + | 0.6779 | 67.79% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | + | 0.6008 | 60.08% |
| CYP2C9 inhibition | - | 0.7111 | 71.11% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.8983 | 89.83% |
| CYP2C8 inhibition | + | 0.5404 | 54.04% |
| CYP inhibitory promiscuity | - | 0.9334 | 93.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4194 | 41.94% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6179 | 61.79% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8677 | 86.77% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | + | 0.6752 | 67.52% |
| Thyroid receptor binding | + | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | + | 0.6448 | 64.48% |
| Aromatase binding | + | 0.5720 | 57.20% |
| PPAR gamma | + | 0.7767 | 77.67% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.94% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.25% | 95.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.70% | 93.67% |
| CHEMBL268 | P43235 | Cathepsin K | 92.55% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.25% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.01% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.70% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.37% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.02% | 93.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.72% | 94.62% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 86.51% | 88.42% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.27% | 98.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.42% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.22% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.01% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.60% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.33% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.96% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.31% | 96.61% |
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 | 146683780 |
| LOTUS | LTS0124024 |
| wikiData | Q104246153 |