Gageopeptide B
| Internal ID | 68cb8a16-1dfe-49a4-bb28-76736a9ebdad |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-hydroxy-12-methyltetradecanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H72N4O9/c1-10-28(8)17-15-13-11-12-14-16-18-29(44)24-34(45)40-30(19-20-35(46)52-9)36(47)41-31(21-25(2)3)37(48)42-32(22-26(4)5)38(49)43-33(39(50)51)23-27(6)7/h25-33,44H,10-24H2,1-9H3,(H,40,45)(H,41,47)(H,42,48)(H,43,49)(H,50,51)/t28?,29-,30+,31+,32+,33+/m1/s1 |
| InChI Key | DXCGBYCPMYNZGA-IQNMQHFLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H72N4O9 |
| Molecular Weight | 741.00 g/mol |
| Exact Mass | 740.52992989 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6708 | 67.08% |
| Caco-2 | - | 0.8551 | 85.51% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8047 | 80.47% |
| OATP2B1 inhibitior | - | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.8671 | 86.71% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.8866 | 88.66% |
| P-glycoprotein inhibitior | + | 0.7246 | 72.46% |
| P-glycoprotein substrate | + | 0.6267 | 62.67% |
| CYP3A4 substrate | + | 0.6076 | 60.76% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.6884 | 68.84% |
| CYP2C9 inhibition | - | 0.7817 | 78.17% |
| CYP2C19 inhibition | - | 0.8341 | 83.41% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.8706 | 87.06% |
| CYP2C8 inhibition | - | 0.6680 | 66.80% |
| CYP inhibitory promiscuity | - | 0.8968 | 89.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6863 | 68.63% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.8607 | 86.07% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5782 | 57.82% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.9167 | 91.67% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6486 | 64.86% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4501 | 45.01% |
| Acute Oral Toxicity (c) | III | 0.7279 | 72.79% |
| Estrogen receptor binding | + | 0.8081 | 80.81% |
| Androgen receptor binding | + | 0.6047 | 60.47% |
| Thyroid receptor binding | - | 0.5261 | 52.61% |
| Glucocorticoid receptor binding | + | 0.6730 | 67.30% |
| Aromatase binding | + | 0.6656 | 66.56% |
| PPAR gamma | + | 0.6785 | 67.85% |
| Honey bee toxicity | - | 0.8561 | 85.61% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5376 | 53.76% |
| Fish aquatic toxicity | + | 0.7509 | 75.09% |
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 | 99.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.43% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.21% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.47% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.75% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.64% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.35% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.31% | 98.05% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 89.30% | 93.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.81% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.65% | 97.21% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.39% | 97.06% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.10% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.76% | 99.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.29% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.99% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.73% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.24% | 98.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.06% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.61% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.47% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.63% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.31% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.85% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.46% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.37% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.09% | 93.00% |
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 | 139586599 |
| LOTUS | LTS0127642 |
| wikiData | Q77510038 |