Gaegurin 6
| Internal ID | c0e93008-b86a-4ff5-b7ad-05e851417ede |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-1-[[2-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N |
| SMILES (Isomeric) | C[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N |
| InChI | InChI=1S/C46H77N9O8/c1-26(2)20-34(42(59)49-30(9)10)51-39(56)25-48-40(57)31(11)50-43(60)35(21-27(3)4)52-44(61)36(22-28(5)6)53-45(62)38-18-15-19-55(38)46(63)37(23-29(7)8)54-41(58)33(47)24-32-16-13-12-14-17-32/h12-14,16-17,26-31,33-38H,15,18-25,47H2,1-11H3,(H,48,57)(H,49,59)(H,50,60)(H,51,56)(H,52,61)(H,53,62)(H,54,58)/t31-,33-,34-,35-,36-,37-,38-/m0/s1 |
| InChI Key | YZZTUQVPJAKQRU-FCNDXCBGSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C46H77N9O8 |
| Molecular Weight | 884.20 g/mol |
| Exact Mass | 883.58951045 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 25 |
| Gaegurin-6 |
| Gae-6 |
| RefChem:142083 |
| (2S)-1-((2S)-2-(((2S)-2-amino-3-phenylpropanoyl)amino)-4-methylpentanoyl)-N-((2S)-4-methyl-1-(((2S)-4-methyl-1-(((2S)-1-((2-(((2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl)amino)-2-oxoethyl)amino)-1-oxopropan-2-yl)amino)-1-oxopentan-2-yl)amino)-1-oxopentan-2-yl)pyrrolidine-2-carboxamide |
| CHEMBL2074873 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8870 | 88.70% |
| Caco-2 | - | 0.8645 | 86.45% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4860 | 48.60% |
| OATP2B1 inhibitior | - | 0.7117 | 71.17% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9491 | 94.91% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.7957 | 79.57% |
| CYP3A4 substrate | + | 0.6754 | 67.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7606 | 76.06% |
| CYP3A4 inhibition | - | 0.6497 | 64.97% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.5276 | 52.76% |
| CYP2D6 inhibition | - | 0.9032 | 90.32% |
| CYP1A2 inhibition | - | 0.9157 | 91.57% |
| CYP2C8 inhibition | - | 0.6804 | 68.04% |
| CYP inhibitory promiscuity | - | 0.9262 | 92.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6538 | 65.38% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.7957 | 79.57% |
| Skin corrosion | - | 0.8994 | 89.94% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6656 | 66.56% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6554 | 65.54% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9229 | 92.29% |
| Acute Oral Toxicity (c) | III | 0.7153 | 71.53% |
| Estrogen receptor binding | + | 0.8186 | 81.86% |
| Androgen receptor binding | + | 0.6063 | 60.63% |
| Thyroid receptor binding | + | 0.5640 | 56.40% |
| Glucocorticoid receptor binding | + | 0.6028 | 60.28% |
| Aromatase binding | + | 0.6434 | 64.34% |
| PPAR gamma | + | 0.7875 | 78.75% |
| Honey bee toxicity | - | 0.8689 | 86.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7194 | 71.94% |
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 | 99.97% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.33% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.00% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.12% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.78% | 99.35% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.38% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.68% | 90.17% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.18% | 98.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.26% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.22% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.73% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.68% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.35% | 97.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.89% | 96.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.27% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.74% | 93.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.72% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.58% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.23% | 91.19% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.34% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.36% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.30% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.47% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.92% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.79% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.65% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.01% | 97.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.86% | 89.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.71% | 96.95% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.64% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 82.67% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.40% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.94% | 96.47% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.80% | 97.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.30% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.01% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 70691028 |
| LOTUS | LTS0236722 |
| wikiData | Q105369626 |