Ac-DL-Trp-DL-Iva-DL-Gln-Aib-DL-xiIle-DL-xiThr-Aib-DL-Leu-Aib-DL-Pro-DL-Gln-Aib-DL-xiHyp-DL-Iva-DL-Pro-DL-Phe-Gly-OH
| Internal ID | 338a0268-71e4-44be-9f4c-a27b2ac6e265 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[1-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(CC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NCC(=O)O)O)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(CC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NCC(=O)O)O)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C |
| InChI | InChI=1S/C91H138N20O23/c1-19-49(6)68(102-81(130)87(11,12)103-72(121)58(36-38-66(93)116)99-82(131)90(17,20-2)107-74(123)61(96-51(8)113)43-53-45-94-56-32-26-25-31-55(53)56)78(127)101-69(50(7)112)79(128)106-86(9,10)80(129)100-59(41-48(4)5)73(122)105-88(13,14)83(132)109-39-27-33-62(109)75(124)97-57(35-37-65(92)115)71(120)104-89(15,16)84(133)111-47-54(114)44-64(111)77(126)108-91(18,21-3)85(134)110-40-28-34-63(110)76(125)98-60(70(119)95-46-67(117)118)42-52-29-23-22-24-30-52/h22-26,29-32,45,48-50,54,57-64,68-69,94,112,114H,19-21,27-28,33-44,46-47H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,119)(H,96,113)(H,97,124)(H,98,125)(H,99,131)(H,100,129)(H,101,127)(H,102,130)(H,103,121)(H,104,120)(H,105,122)(H,106,128)(H,107,123)(H,108,126)(H,117,118) |
| InChI Key | OZZXZSLMIVNRAL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C91H138N20O23 |
| Molecular Weight | 1880.20 g/mol |
| Exact Mass | 1879.02437073 g/mol |
| Topological Polar Surface Area (TPSA) | 648.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -2.34 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 48 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7727 | 77.27% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5528 | 55.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8304 | 83.04% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9722 | 97.22% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8769 | 87.69% |
| CYP3A4 substrate | + | 0.7623 | 76.23% |
| CYP2C9 substrate | - | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8224 | 82.24% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7588 | 75.88% |
| CYP2C19 inhibition | - | 0.7201 | 72.01% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.8701 | 87.01% |
| CYP2C8 inhibition | + | 0.7997 | 79.97% |
| CYP inhibitory promiscuity | - | 0.7471 | 74.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5685 | 56.85% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7929 | 79.29% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7099 | 70.99% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5879 | 58.79% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9204 | 92.04% |
| Acute Oral Toxicity (c) | III | 0.5788 | 57.88% |
| Estrogen receptor binding | - | 0.5967 | 59.67% |
| Androgen receptor binding | + | 0.7621 | 76.21% |
| Thyroid receptor binding | + | 0.8167 | 81.67% |
| Glucocorticoid receptor binding | + | 0.8599 | 85.99% |
| Aromatase binding | + | 0.8226 | 82.26% |
| PPAR gamma | + | 0.7861 | 78.61% |
| Honey bee toxicity | - | 0.6631 | 66.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8657 | 86.57% |
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 | 99.98% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.84% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.38% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.32% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.78% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.62% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.32% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.73% | 97.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.41% | 98.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.21% | 97.14% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.86% | 91.81% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.64% | 95.38% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.58% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.58% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.53% | 88.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.48% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.45% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.91% | 91.19% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.74% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.48% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.77% | 93.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.48% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.23% | 83.82% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.07% | 98.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.06% | 97.23% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 91.92% | 96.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.90% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.84% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.50% | 94.66% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 91.32% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.19% | 96.47% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.06% | 90.20% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.41% | 98.59% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.44% | 88.42% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.23% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.13% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.09% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.05% | 97.25% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.92% | 96.28% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.33% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.03% | 96.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.55% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.17% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.92% | 97.50% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 86.85% | 99.77% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.02% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.66% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.56% | 94.62% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.07% | 96.67% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.91% | 96.85% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.82% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.72% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.25% | 96.37% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 82.15% | 99.23% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 82.01% | 90.65% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.78% | 97.43% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.58% | 98.24% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.42% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.21% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.05% | 95.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.92% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.84% | 85.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.17% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139585674 |
| LOTUS | LTS0166125 |
| wikiData | Q77489123 |