Ac-DL-Phe-Aib-DL-Ser-Aib-DL-Iva-DL-Leu-DL-Gln-Gly-Aib-Aib-DL-Ala-DL-Ala-Aib-DL-Pro-Aib-Aib-Aib-DL-Gln-DL-Trp-ol
| Internal ID | eaf62f9f-8ab4-4de5-9e31-7a98c494fe88 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanediamide |
| SMILES (Canonical) | CCC(C)(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)CO)NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C |
| SMILES (Isomeric) | CCC(C)(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)CO)NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C |
| InChI | InChI=1S/C91H142N22O23/c1-24-91(23,112-80(134)88(17,18)107-72(126)61(47-115)103-75(129)83(7,8)106-71(125)60(98-51(6)116)42-52-31-26-25-27-32-52)81(135)102-59(41-48(2)3)70(124)100-57(36-38-63(92)117)68(122)95-45-65(119)104-86(13,14)77(131)109-84(9,10)74(128)97-49(4)66(120)96-50(5)67(121)105-90(21,22)82(136)113-40-30-35-62(113)73(127)108-87(15,16)78(132)111-89(19,20)79(133)110-85(11,12)76(130)101-58(37-39-64(93)118)69(123)99-54(46-114)43-53-44-94-56-34-29-28-33-55(53)56/h25-29,31-34,44,48-50,54,57-62,94,114-115H,24,30,35-43,45-47H2,1-23H3,(H2,92,117)(H2,93,118)(H,95,122)(H,96,120)(H,97,128)(H,98,116)(H,99,123)(H,100,124)(H,101,130)(H,102,135)(H,103,129)(H,104,119)(H,105,121)(H,106,125)(H,107,126)(H,108,127)(H,109,131)(H,110,133)(H,111,132)(H,112,134) |
| InChI Key | LUHAJQGZRAIJDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C91H142N22O23 |
| Molecular Weight | 1912.20 g/mol |
| Exact Mass | 1911.06181887 g/mol |
| Topological Polar Surface Area (TPSA) | 687.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -4.00 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 51 |
| RefChem:126023 |
| 160791-55-9 |
| 2-((2-((2-((2-((2-((2-((2-acetamido-3-phenylpropanoyl)amino)-2-methylpropanoyl)amino)-3-hydroxypropanoyl)amino)-2-methylpropanoyl)amino)-2-methylbutanoyl)amino)-4-methylpentanoyl)amino)-N-(2-((1-((1-((1-((1-((1-(2-((1-((1-((1-((5-amino-1-((1-hydroxy-3-(1H-indol-3-yl)propan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-oxoethyl)pentanediamide |
| CHEBI:199845 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9235 | 92.35% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5090 | 50.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8335 | 83.35% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.7679 | 76.79% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9761 | 97.61% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8816 | 88.16% |
| CYP3A4 substrate | + | 0.7614 | 76.14% |
| CYP2C9 substrate | + | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | + | 0.7411 | 74.11% |
| CYP2C9 inhibition | - | 0.6980 | 69.80% |
| CYP2C19 inhibition | - | 0.6344 | 63.44% |
| CYP2D6 inhibition | - | 0.8471 | 84.71% |
| CYP1A2 inhibition | - | 0.8623 | 86.23% |
| CYP2C8 inhibition | + | 0.7832 | 78.32% |
| CYP inhibitory promiscuity | - | 0.7205 | 72.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7937 | 79.37% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7110 | 71.10% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5504 | 55.04% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8906 | 89.06% |
| Acute Oral Toxicity (c) | III | 0.6257 | 62.57% |
| Estrogen receptor binding | - | 0.5991 | 59.91% |
| Androgen receptor binding | + | 0.7369 | 73.69% |
| Thyroid receptor binding | + | 0.8012 | 80.12% |
| Glucocorticoid receptor binding | + | 0.8472 | 84.72% |
| Aromatase binding | + | 0.8163 | 81.63% |
| PPAR gamma | + | 0.8000 | 80.00% |
| Honey bee toxicity | - | 0.6810 | 68.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.8699 | 86.99% |
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% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.81% | 96.61% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.48% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.44% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.90% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.55% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.50% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 96.52% | 95.38% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.41% | 91.81% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.86% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.62% | 96.31% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.59% | 97.23% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.54% | 98.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.97% | 97.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.94% | 89.63% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.20% | 98.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.02% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.95% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.82% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.63% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 92.35% | 99.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.07% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.35% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 91.27% | 96.28% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 91.09% | 98.94% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.79% | 88.42% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 90.42% | 99.23% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.27% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.24% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.06% | 90.20% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.76% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.74% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.72% | 89.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.40% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.83% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.78% | 94.66% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 88.12% | 93.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.84% | 97.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.38% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.11% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.87% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.41% | 88.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.10% | 96.90% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.49% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.15% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.82% | 97.50% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.73% | 96.03% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 83.12% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 82.86% | 99.52% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.85% | 96.67% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.35% | 82.86% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.78% | 92.80% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.72% | 97.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.19% | 95.83% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.01% | 98.59% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139583833 |
| LOTUS | LTS0030958 |
| wikiData | Q75068015 |