Paltolide B
| Internal ID | 128baef4-c09e-4de7-842f-e6838b3045bb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[[(3S,6S,9S,12S,15R)-3-[(5-hydroxy-1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H63N11O9/c1-21(2)16-31-37(57)51(6)32(17-22(3)4)36(56)47-30(18-24-20-45-27-13-12-25(52)19-26(24)27)34(54)43-14-8-7-10-28(35(55)46-23(5)33(53)48-31)49-40(60)50-29(38(58)59)11-9-15-44-39(41)42/h12-13,19-23,28-32,45,52H,7-11,14-18H2,1-6H3,(H,43,54)(H,46,55)(H,47,56)(H,48,53)(H,58,59)(H4,41,42,44)(H2,49,50,60)/t23-,28+,29-,30-,31-,32-/m0/s1 |
| InChI Key | MULGUCODQGTIJK-LMLZXVFXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H63N11O9 |
| Molecular Weight | 842.00 g/mol |
| Exact Mass | 841.48102263 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 13 |
| CHEMBL1077090 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8386 | 83.86% |
| Caco-2 | - | 0.8692 | 86.92% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.3622 | 36.22% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.8297 | 82.97% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9450 | 94.50% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.8908 | 89.08% |
| CYP3A4 substrate | + | 0.7357 | 73.57% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.7056 | 70.56% |
| CYP2C9 inhibition | - | 0.7703 | 77.03% |
| CYP2C19 inhibition | - | 0.7906 | 79.06% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8611 | 86.11% |
| CYP2C8 inhibition | + | 0.6872 | 68.72% |
| CYP inhibitory promiscuity | - | 0.9300 | 93.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9072 | 90.72% |
| Skin irritation | - | 0.7686 | 76.86% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7139 | 71.39% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7334 | 73.34% |
| Acute Oral Toxicity (c) | III | 0.5883 | 58.83% |
| Estrogen receptor binding | + | 0.8143 | 81.43% |
| Androgen receptor binding | + | 0.6432 | 64.32% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | - | 0.5129 | 51.29% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.7556 | 75.56% |
| Honey bee toxicity | - | 0.7679 | 76.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9177 | 91.77% |
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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.56% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.46% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.69% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.36% | 93.10% |
| CHEMBL204 | P00734 | Thrombin | 97.32% | 96.01% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.28% | 88.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.36% | 90.71% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 95.24% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 93.04% | 99.52% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 92.54% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.49% | 93.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.12% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.12% | 90.08% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.00% | 89.62% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.10% | 93.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.13% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.46% | 98.59% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.40% | 95.38% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.19% | 98.57% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.11% | 97.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.94% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.57% | 82.86% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.30% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.21% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.78% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.47% | 98.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.39% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.10% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.90% | 88.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.81% | 93.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.25% | 99.15% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.03% | 83.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.31% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.92% | 90.20% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.76% | 92.88% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.48% | 80.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.37% | 86.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.06% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.94% | 96.61% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.56% | 98.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.28% | 85.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.16% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.93% | 97.64% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.14% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45378410 |
| LOTUS | LTS0050320 |
| wikiData | Q105172511 |