octanoyl-Gly-DL-Ala-DL-Leu-Aib-DL-Ala-DL-xiIle-DL-Leu-OH
| Internal ID | 3bc6d2ed-f489-4769-8486-18d51d215d6b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 4-methyl-2-[[3-methyl-2-[2-[[2-methyl-2-[[4-methyl-2-[2-[[2-(octanoylamino)acetyl]amino]propanoylamino]pentanoyl]amino]propanoyl]amino]propanoylamino]pentanoyl]amino]pentanoic acid |
| SMILES (Canonical) | CCCCCCCC(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)O |
| SMILES (Isomeric) | CCCCCCCC(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)O |
| InChI | InChI=1S/C38H69N7O9/c1-12-14-15-16-17-18-29(46)39-21-30(47)40-25(8)32(48)42-27(19-22(3)4)34(50)45-38(10,11)37(54)41-26(9)33(49)44-31(24(7)13-2)35(51)43-28(36(52)53)20-23(5)6/h22-28,31H,12-21H2,1-11H3,(H,39,46)(H,40,47)(H,41,54)(H,42,48)(H,43,51)(H,44,49)(H,45,50)(H,52,53) |
| InChI Key | PNDQPFLJWVTZRD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H69N7O9 |
| Molecular Weight | 768.00 g/mol |
| Exact Mass | 767.51567680 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8129 | 81.29% |
| Caco-2 | - | 0.8553 | 85.53% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7136 | 71.36% |
| OATP2B1 inhibitior | - | 0.5768 | 57.68% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8543 | 85.43% |
| P-glycoprotein inhibitior | + | 0.7385 | 73.85% |
| P-glycoprotein substrate | + | 0.7472 | 74.72% |
| CYP3A4 substrate | + | 0.6372 | 63.72% |
| CYP2C9 substrate | + | 0.6598 | 65.98% |
| CYP2D6 substrate | - | 0.8765 | 87.65% |
| CYP3A4 inhibition | - | 0.7062 | 70.62% |
| CYP2C9 inhibition | - | 0.9009 | 90.09% |
| CYP2C19 inhibition | - | 0.8638 | 86.38% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.9424 | 94.24% |
| CYP2C8 inhibition | - | 0.6436 | 64.36% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6844 | 68.44% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.8722 | 87.22% |
| Skin corrosion | - | 0.9792 | 97.92% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5228 | 52.28% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.8734 | 87.34% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7386 | 73.86% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5921 | 59.21% |
| Acute Oral Toxicity (c) | III | 0.6755 | 67.55% |
| Estrogen receptor binding | + | 0.7808 | 78.08% |
| Androgen receptor binding | + | 0.6436 | 64.36% |
| Thyroid receptor binding | + | 0.5555 | 55.55% |
| Glucocorticoid receptor binding | + | 0.6100 | 61.00% |
| Aromatase binding | + | 0.6835 | 68.35% |
| PPAR gamma | + | 0.6736 | 67.36% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6239 | 62.39% |
| Fish aquatic toxicity | + | 0.8682 | 86.82% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.91% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.87% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.91% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.36% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.56% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.49% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.92% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.06% | 90.17% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 94.86% | 98.94% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.46% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.04% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.96% | 97.23% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 93.72% | 96.67% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.54% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.06% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.77% | 100.00% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 92.57% | 97.78% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.33% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.60% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.39% | 95.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.36% | 90.93% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.19% | 97.06% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.87% | 85.31% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 90.74% | 92.26% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.27% | 96.47% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 89.05% | 85.40% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.52% | 89.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.34% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.20% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.09% | 97.79% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.45% | 97.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.25% | 98.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.07% | 83.82% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 86.09% | 98.89% |
| CHEMBL268 | P43235 | Cathepsin K | 85.02% | 96.85% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.01% | 100.00% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 84.92% | 93.85% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.90% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.74% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.50% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.45% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.27% | 91.81% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.10% | 95.71% |
| CHEMBL3468 | P55210 | Caspase-7 | 83.05% | 95.68% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.96% | 98.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.91% | 92.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.25% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.01% | 97.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.73% | 92.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.40% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.18% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162983303 |
| LOTUS | LTS0063474 |
| wikiData | Q104195080 |