Nodulapeptin 883c
| Internal ID | 0afe1b19-c350-41e7-abed-df2f24a587de |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(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/C44H65N7O10S/c1-7-28(4)37(43(58)59)50-44(60)48-32-15-11-12-25-45-38(53)33(24-26-62(6)61)46-40(55)35(23-19-30-16-20-31(52)21-17-30)51(5)42(57)34(22-18-29-13-9-8-10-14-29)47-41(56)36(27(2)3)49-39(32)54/h8-10,13-14,16-17,20-21,27-28,32-37,52H,7,11-12,15,18-19,22-26H2,1-6H3,(H,45,53)(H,46,55)(H,47,56)(H,49,54)(H,58,59)(H2,48,50,60) |
| InChI Key | FBPFAZSIWHALOO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C44H65N7O10S |
| Molecular Weight | 884.10 g/mol |
| Exact Mass | 883.45136247 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| DTXSID201047277 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8802 | 88.02% |
| Caco-2 | - | 0.8712 | 87.12% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4305 | 43.05% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.8184 | 81.84% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9347 | 93.47% |
| P-glycoprotein inhibitior | + | 0.7534 | 75.34% |
| P-glycoprotein substrate | + | 0.8574 | 85.74% |
| CYP3A4 substrate | + | 0.7113 | 71.13% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | + | 0.5391 | 53.91% |
| CYP2C9 inhibition | - | 0.7452 | 74.52% |
| CYP2C19 inhibition | - | 0.7780 | 77.80% |
| CYP2D6 inhibition | - | 0.8603 | 86.03% |
| CYP1A2 inhibition | - | 0.8502 | 85.02% |
| CYP2C8 inhibition | + | 0.7556 | 75.56% |
| CYP inhibitory promiscuity | - | 0.9585 | 95.85% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3658 | 36.58% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8515 | 85.15% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8592 | 85.92% |
| Acute Oral Toxicity (c) | III | 0.6114 | 61.14% |
| Estrogen receptor binding | + | 0.8255 | 82.55% |
| Androgen receptor binding | + | 0.7387 | 73.87% |
| Thyroid receptor binding | + | 0.5889 | 58.89% |
| Glucocorticoid receptor binding | + | 0.5797 | 57.97% |
| Aromatase binding | + | 0.5903 | 59.03% |
| PPAR gamma | + | 0.7824 | 78.24% |
| Honey bee toxicity | - | 0.7744 | 77.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 | 99.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.13% | 96.09% |
| CHEMBL268 | P43235 | Cathepsin K | 97.22% | 96.85% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.92% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.31% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.63% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.61% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.28% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.15% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.93% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.86% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.67% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.71% | 92.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.14% | 99.18% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.58% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.31% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.97% | 90.00% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.48% | 90.65% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.78% | 98.57% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.55% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684823 |
| LOTUS | LTS0096064 |
| wikiData | Q104203258 |