Ac-Aib-Gln-Leu-Aib-Pro-Ala-Val-Aib-Pro-D-Iva-Leu-Aib-Pro-Leu-ol
| Internal ID | b23edacd-a2c8-4728-a3cc-2c9f5b79e9ff |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[(2S)-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-oxobutan-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/C69H119N15O16/c1-21-69(20,61(97)75-46(35-39(6)7)55(91)79-67(16,17)63(99)83-31-23-26-48(83)57(93)72-43(36-85)33-37(2)3)81-58(94)49-27-24-32-84(49)64(100)68(18,19)80-59(95)51(40(8)9)76-52(88)41(10)71-56(92)47-25-22-30-82(47)62(98)66(14,15)78-54(90)45(34-38(4)5)73-53(89)44(28-29-50(70)87)74-60(96)65(12,13)77-42(11)86/h37-41,43-49,51,85H,21-36H2,1-20H3,(H2,70,87)(H,71,92)(H,72,93)(H,73,89)(H,74,96)(H,75,97)(H,76,88)(H,77,86)(H,78,90)(H,79,91)(H,80,95)(H,81,94)/t41-,43-,44-,45-,46-,47-,48-,49-,51-,69+/m0/s1 |
| InChI Key | OMUFABIEMOHGMK-GYYMNCPNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C69H119N15O16 |
| Molecular Weight | 1414.80 g/mol |
| Exact Mass | 1413.89592277 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7688 | 76.88% |
| Caco-2 | - | 0.8600 | 86.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6661 | 66.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8633 | 86.33% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8789 | 87.89% |
| CYP3A4 substrate | + | 0.7247 | 72.47% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.5261 | 52.61% |
| CYP2C9 inhibition | - | 0.8902 | 89.02% |
| CYP2C19 inhibition | - | 0.7642 | 76.42% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | - | 0.8981 | 89.81% |
| CYP2C8 inhibition | + | 0.5510 | 55.10% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6000 | 60.00% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7837 | 78.37% |
| Skin corrosion | - | 0.8734 | 87.34% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6585 | 65.85% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5517 | 55.17% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | + | 0.5669 | 56.69% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.6677 | 66.77% |
| Glucocorticoid receptor binding | + | 0.7704 | 77.04% |
| Aromatase binding | + | 0.7733 | 77.33% |
| PPAR gamma | + | 0.7838 | 78.38% |
| Honey bee toxicity | - | 0.7782 | 77.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6701 | 67.01% |
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 | 99.47% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.43% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.36% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.33% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.82% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.72% | 98.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.16% | 93.56% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.53% | 92.38% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.52% | 99.77% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 96.42% | 95.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.24% | 99.35% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 96.16% | 97.43% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.82% | 96.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.22% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.10% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.04% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.82% | 98.10% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.74% | 96.31% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 94.49% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.45% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.25% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.23% | 96.03% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.75% | 96.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.71% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.26% | 97.09% |
| CHEMBL4801 | P29466 | Caspase-1 | 93.12% | 96.85% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.12% | 94.66% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.06% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.97% | 97.14% |
| CHEMBL3468 | P55210 | Caspase-7 | 92.58% | 95.68% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.47% | 97.64% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.12% | 98.89% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.85% | 92.12% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.06% | 97.64% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 91.03% | 87.16% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.97% | 83.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.85% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.62% | 93.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.22% | 97.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.97% | 96.28% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.92% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.67% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.23% | 96.90% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 87.98% | 93.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.96% | 95.71% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 87.83% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.36% | 90.71% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 87.18% | 99.17% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 86.96% | 92.80% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.75% | 98.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.68% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.47% | 98.59% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.38% | 100.00% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 86.24% | 98.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.18% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.18% | 95.89% |
| CHEMBL3691 | Q13822 | Autotaxin | 85.95% | 96.39% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.92% | 89.50% |
| CHEMBL1801 | P00747 | Plasminogen | 85.78% | 92.44% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.56% | 83.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.39% | 95.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 84.97% | 98.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.94% | 98.46% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.67% | 95.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.62% | 91.81% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.98% | 99.17% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.93% | 95.36% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.46% | 97.06% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.46% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.10% | 82.69% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.37% | 95.27% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.36% | 86.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.15% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.04% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.84% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.55% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.24% | 97.50% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 81.21% | 90.48% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 81.05% | 93.90% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 80.96% | 97.29% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.81% | 89.62% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.61% | 95.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.02% | 99.00% |
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 | 101925979 |
| LOTUS | LTS0074596 |
| wikiData | Q104390551 |