Nodulapeptin 855b
| Internal ID | 60926012-bcc3-4979-9ba1-23c7cb4ba9b7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[3-(hydroxymethyl)-7-methyl-12-(2-methylsulfinylethyl)-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)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCS(=O)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)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)CO |
| InChI | InChI=1S/C42H61N7O10S/c1-5-27(2)35(41(56)57)48-42(58)47-30-18-12-13-24-43-36(51)33(26-50)46-39(54)34(22-20-29-16-10-7-11-17-29)49(3)40(55)32(21-19-28-14-8-6-9-15-28)45-38(53)31(44-37(30)52)23-25-60(4)59/h6-11,14-17,27,30-35,50H,5,12-13,18-26H2,1-4H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,56,57)(H2,47,48,58) |
| InChI Key | WTOJHHZFHCUTDI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H61N7O10S |
| Molecular Weight | 856.00 g/mol |
| Exact Mass | 855.42006234 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| DTXSID301236350 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7686 | 76.86% |
| Caco-2 | - | 0.8743 | 87.43% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4608 | 46.08% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9511 | 95.11% |
| P-glycoprotein inhibitior | + | 0.7544 | 75.44% |
| P-glycoprotein substrate | + | 0.8307 | 83.07% |
| CYP3A4 substrate | + | 0.6933 | 69.33% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.6263 | 62.63% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | - | 0.8388 | 83.88% |
| CYP2D6 inhibition | - | 0.8761 | 87.61% |
| CYP1A2 inhibition | - | 0.8243 | 82.43% |
| CYP2C8 inhibition | + | 0.6203 | 62.03% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4103 | 41.03% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.8477 | 84.77% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7759 | 77.59% |
| Acute Oral Toxicity (c) | III | 0.5985 | 59.85% |
| Estrogen receptor binding | + | 0.8289 | 82.89% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | + | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | + | 0.5979 | 59.79% |
| Aromatase binding | + | 0.5694 | 56.94% |
| PPAR gamma | + | 0.7530 | 75.30% |
| Honey bee toxicity | - | 0.8179 | 81.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9392 | 93.92% |
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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.28% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.86% | 95.93% |
| CHEMBL268 | P43235 | Cathepsin K | 93.52% | 96.85% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.95% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.60% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.61% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.04% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.98% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.16% | 98.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.01% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.80% | 90.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.67% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.07% | 94.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.76% | 90.71% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.11% | 88.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684748 |
| LOTUS | LTS0112859 |
| wikiData | Q104246156 |