Ac-Aib-Gln-Leu-Aib-Pro-Ser-Ile-Aib-Pro-D-Iva-Leu-Aib-Pro-Leu-ol
| Internal ID | 8af58252-93e3-47d9-87fd-366e6fb509ff |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-3-hydroxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C70H121N15O17/c1-20-41(9)52(77-54(91)47(37-87)74-58(95)49-26-23-31-84(49)64(101)67(13,14)79-55(92)45(34-39(5)6)73-53(90)44(28-29-51(71)89)75-61(98)66(11,12)78-42(10)88)60(97)81-69(17,18)65(102)85-32-24-27-50(85)59(96)82-70(19,21-2)62(99)76-46(35-40(7)8)56(93)80-68(15,16)63(100)83-30-22-25-48(83)57(94)72-43(36-86)33-38(3)4/h38-41,43-50,52,86-87H,20-37H2,1-19H3,(H2,71,89)(H,72,94)(H,73,90)(H,74,95)(H,75,98)(H,76,99)(H,77,91)(H,78,88)(H,79,92)(H,80,93)(H,81,97)(H,82,96)/t41-,43-,44-,45-,46-,47-,48-,49-,50-,52-,70+/m0/s1 |
| InChI Key | SRBSRIUEQUPKLY-VRIZVKPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C70H121N15O17 |
| Molecular Weight | 1444.80 g/mol |
| Exact Mass | 1443.90648745 g/mol |
| Topological Polar Surface Area (TPSA) | 465.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -0.81 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 38 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6151 | 61.51% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6863 | 68.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9616 | 96.16% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8650 | 86.50% |
| CYP3A4 substrate | + | 0.7237 | 72.37% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.7423 | 74.23% |
| CYP2C9 inhibition | - | 0.8970 | 89.70% |
| CYP2C19 inhibition | - | 0.8247 | 82.47% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | + | 0.5954 | 59.54% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.8973 | 89.73% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6707 | 67.07% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | III | 0.6533 | 65.33% |
| Estrogen receptor binding | + | 0.5277 | 52.77% |
| Androgen receptor binding | + | 0.7546 | 75.46% |
| Thyroid receptor binding | + | 0.6819 | 68.19% |
| Glucocorticoid receptor binding | + | 0.7899 | 78.99% |
| Aromatase binding | + | 0.7839 | 78.39% |
| PPAR gamma | + | 0.7881 | 78.81% |
| Honey bee toxicity | - | 0.7827 | 78.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7287 | 72.87% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.90% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.41% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.16% | 94.45% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 99.09% | 97.43% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.84% | 98.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.77% | 97.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.59% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.92% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.91% | 93.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.00% | 95.38% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.89% | 99.77% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.49% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 96.43% | 92.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 96.42% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.01% | 98.10% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 95.87% | 94.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 95.09% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.79% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.69% | 96.67% |
| CHEMBL4801 | P29466 | Caspase-1 | 94.36% | 96.85% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.09% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.03% | 97.14% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.98% | 97.50% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.98% | 98.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.93% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.73% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.45% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.36% | 94.66% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.03% | 98.05% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.90% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.15% | 98.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.28% | 97.64% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 89.75% | 83.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.22% | 97.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.07% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.84% | 93.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.77% | 92.12% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.34% | 96.21% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 87.61% | 96.28% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.52% | 87.16% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.07% | 91.81% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.07% | 96.90% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.02% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.84% | 98.75% |
| CHEMBL3691 | Q13822 | Autotaxin | 86.78% | 96.39% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.69% | 98.59% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.67% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.40% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.34% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.96% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.93% | 97.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.55% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.10% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.04% | 96.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.79% | 83.10% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.78% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.78% | 82.69% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.64% | 89.62% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.45% | 95.36% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 83.34% | 98.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.14% | 97.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.76% | 86.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.30% | 93.33% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 82.27% | 97.79% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.23% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.17% | 95.89% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 81.56% | 98.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.40% | 93.04% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.37% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.96% | 97.50% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.67% | 95.27% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.37% | 98.46% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.13% | 88.42% |
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 | 101925981 |
| LOTUS | LTS0000518 |
| wikiData | Q104390537 |