Ac-Aib-Asn-Leu-Aib-Pro-Ala-Val-Aib-Pro-Aib-Leu-Aib-Pro-Leu-ol
| Internal ID | 54cd0e15-449b-4f34-9dee-7db98b820849 |
| 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-[[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-oxopropan-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]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C67H115N15O16/c1-35(2)30-41(34-83)70-55(91)46-25-22-28-81(46)61(97)66(17,18)77-53(89)43(32-37(5)6)72-59(95)64(13,14)78-56(92)47-26-23-29-82(47)62(98)67(19,20)79-57(93)49(38(7)8)74-50(86)39(9)69-54(90)45-24-21-27-80(45)60(96)65(15,16)76-52(88)42(31-36(3)4)71-51(87)44(33-48(68)85)73-58(94)63(11,12)75-40(10)84/h35-39,41-47,49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,90)(H,70,91)(H,71,87)(H,72,95)(H,73,94)(H,74,86)(H,75,84)(H,76,88)(H,77,89)(H,78,92)(H,79,93)/t39-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1 |
| InChI Key | GPFKGNQFPJMSNY-KGPANAICSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C67H115N15O16 |
| Molecular Weight | 1386.70 g/mol |
| Exact Mass | 1385.86462264 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.96 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5464 | 54.64% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6388 | 63.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9328 | 93.28% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.8698 | 86.98% |
| CYP3A4 substrate | + | 0.7142 | 71.42% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.7506 | 75.06% |
| CYP2C9 inhibition | - | 0.8804 | 88.04% |
| CYP2C19 inhibition | - | 0.7904 | 79.04% |
| CYP2D6 inhibition | - | 0.8871 | 88.71% |
| CYP1A2 inhibition | - | 0.8949 | 89.49% |
| CYP2C8 inhibition | + | 0.4706 | 47.06% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.8992 | 89.92% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6782 | 67.82% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5874 | 58.74% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5526 | 55.26% |
| Acute Oral Toxicity (c) | III | 0.6329 | 63.29% |
| Estrogen receptor binding | + | 0.6026 | 60.26% |
| Androgen receptor binding | + | 0.7565 | 75.65% |
| Thyroid receptor binding | + | 0.6473 | 64.73% |
| Glucocorticoid receptor binding | + | 0.7536 | 75.36% |
| Aromatase binding | + | 0.7629 | 76.29% |
| PPAR gamma | + | 0.7765 | 77.65% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7462 | 74.62% |
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 | 99.58% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.22% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.69% | 97.25% |
| CHEMBL3468 | P55210 | Caspase-7 | 98.57% | 95.68% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.08% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.03% | 98.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.10% | 93.56% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.05% | 92.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.01% | 94.66% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.12% | 96.67% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.88% | 96.31% |
| CHEMBL4801 | P29466 | Caspase-1 | 95.85% | 96.85% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 95.22% | 94.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.07% | 98.10% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 95.00% | 99.77% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 95.00% | 98.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.84% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.82% | 96.03% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 94.14% | 97.43% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.96% | 99.35% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.75% | 95.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.75% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.65% | 91.19% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.64% | 92.12% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.58% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.44% | 90.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.98% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.16% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.13% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.09% | 97.21% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.70% | 98.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.62% | 96.95% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.47% | 93.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.45% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL1801 | P00747 | Plasminogen | 89.93% | 92.44% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.70% | 88.42% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.69% | 97.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.24% | 97.23% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 89.01% | 92.80% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.99% | 95.52% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 88.98% | 97.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.91% | 83.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.73% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.66% | 93.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 87.21% | 83.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.31% | 95.89% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.89% | 87.16% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.60% | 98.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.53% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.29% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.20% | 96.90% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.14% | 95.17% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 84.85% | 96.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.75% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.07% | 99.17% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 83.46% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.29% | 90.71% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.07% | 98.46% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.93% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.89% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.59% | 89.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.54% | 95.50% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.28% | 95.27% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.00% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.54% | 96.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.50% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.17% | 93.04% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 81.12% | 98.77% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.97% | 97.06% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.90% | 86.67% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.85% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.55% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.46% | 93.10% |
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 | 11040560 |
| LOTUS | LTS0237192 |
| wikiData | Q104390545 |