decanoyl-Aib-DL-Pro-DL-Phe-Aib-DL-Gln-DL-Gln-Aib-Aib-DL-Gln-DL-Ala-DL-Leu-ol
| Internal ID | d4d4769a-086a-47f3-99d5-2f9b70a91e6b |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[5-amino-2-[[2-[[2-[[1-[2-(decanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-N-[1-[[1-[[5-amino-1-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H106N14O15/c1-13-14-15-16-17-18-22-27-50(83)74-64(11,12)60(93)78-34-23-26-46(78)56(89)71-45(36-40-24-20-19-21-25-40)55(88)76-61(5,6)57(90)73-43(29-32-48(66)81)53(86)70-44(30-33-49(67)82)54(87)75-63(9,10)59(92)77-62(7,8)58(91)72-42(28-31-47(65)80)52(85)68-39(4)51(84)69-41(37-79)35-38(2)3/h19-21,24-25,38-39,41-46,79H,13-18,22-23,26-37H2,1-12H3,(H2,65,80)(H2,66,81)(H2,67,82)(H,68,85)(H,69,84)(H,70,86)(H,71,89)(H,72,91)(H,73,90)(H,74,83)(H,75,87)(H,76,88)(H,77,92) |
| InChI Key | RISQJZBVZKVZKP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C64H106N14O15 |
| Molecular Weight | 1311.60 g/mol |
| Exact Mass | 1310.79620873 g/mol |
| Topological Polar Surface Area (TPSA) | 461.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.30 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 42 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9398 | 93.98% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6146 | 61.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9745 | 97.45% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.8938 | 89.38% |
| CYP3A4 substrate | + | 0.7369 | 73.69% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | + | 0.6239 | 62.39% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.7120 | 71.20% |
| CYP2D6 inhibition | - | 0.8115 | 81.15% |
| CYP1A2 inhibition | - | 0.9235 | 92.35% |
| CYP2C8 inhibition | + | 0.6128 | 61.28% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7872 | 78.72% |
| Skin corrosion | - | 0.8968 | 89.68% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6981 | 69.81% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7373 | 73.73% |
| Acute Oral Toxicity (c) | III | 0.6657 | 66.57% |
| Estrogen receptor binding | + | 0.5634 | 56.34% |
| Androgen receptor binding | + | 0.7378 | 73.78% |
| Thyroid receptor binding | + | 0.7127 | 71.27% |
| Glucocorticoid receptor binding | + | 0.7928 | 79.28% |
| Aromatase binding | + | 0.7719 | 77.19% |
| PPAR gamma | + | 0.7760 | 77.60% |
| Honey bee toxicity | - | 0.8167 | 81.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6832 | 68.32% |
| Fish aquatic toxicity | + | 0.8897 | 88.97% |
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 | 99.96% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.81% | 89.63% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.69% | 96.61% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.25% | 91.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.17% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.70% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.11% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.84% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.13% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.07% | 82.69% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.94% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.19% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.51% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.10% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.36% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.31% | 97.09% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.22% | 98.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.21% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.98% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.64% | 96.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.80% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.36% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.97% | 95.89% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.71% | 98.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.76% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.59% | 95.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 88.34% | 96.67% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.26% | 96.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.25% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.01% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.96% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.59% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.59% | 92.86% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 86.26% | 98.89% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 85.76% | 97.43% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.49% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.24% | 95.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.81% | 97.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.75% | 88.42% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.46% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.12% | 97.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.25% | 90.20% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.20% | 93.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.95% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.70% | 96.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 80.80% | 98.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.12% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.09% | 94.66% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.03% | 82.38% |
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 | 85221477 |
| LOTUS | LTS0167138 |
| wikiData | Q104196645 |