Ac-Aib-Pro-Aib-Ala-Aib-Ala-Gln-Aib-Leu-Aib-Gly-Aib-Aib-Pro-Val-Aib-Iva-Gln-Gln-Leu-ol
| Internal ID | 374034b3-464d-4cdb-9893-b8dec73bcbe1 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C89H153N23O24/c1-28-89(27,78(134)99-53(34-37-59(91)116)66(122)98-52(33-36-58(90)115)65(121)96-51(44-113)41-45(2)3)110-77(133)86(21,22)108-71(127)62(47(6)7)101-69(125)56-31-29-39-111(56)80(136)88(25,26)109-76(132)85(19,20)103-61(118)43-93-72(128)81(11,12)106-68(124)55(42-46(4)5)100-75(131)84(17,18)105-67(123)54(35-38-60(92)117)97-63(119)48(8)94-73(129)82(13,14)104-64(120)49(9)95-74(130)83(15,16)107-70(126)57-32-30-40-112(57)79(135)87(23,24)102-50(10)114/h45-49,51-57,62,113H,28-44H2,1-27H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,128)(H,94,129)(H,95,130)(H,96,121)(H,97,119)(H,98,122)(H,99,134)(H,100,131)(H,101,125)(H,102,114)(H,103,118)(H,104,120)(H,105,123)(H,106,124)(H,107,126)(H,108,127)(H,109,132)(H,110,133)/t48-,49-,51-,52-,53-,54-,55-,56-,57-,62-,89-/m0/s1 |
| InChI Key | VIBXSPKUJUHTEL-JPLSNBADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C89H153N23O24 |
| Molecular Weight | 1929.30 g/mol |
| Exact Mass | 1928.14588284 g/mol |
| Topological Polar Surface Area (TPSA) | 714.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -5.00 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 53 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7688 | 76.88% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6661 | 66.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8442 | 84.42% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9567 | 95.67% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8675 | 86.75% |
| CYP3A4 substrate | + | 0.7395 | 73.95% |
| 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 | + | 0.6912 | 69.12% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6000 | 60.00% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8954 | 89.54% |
| 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 | + | 0.6956 | 69.56% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6188 | 61.88% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | - | 0.5565 | 55.65% |
| Androgen receptor binding | + | 0.7679 | 76.79% |
| Thyroid receptor binding | + | 0.7599 | 75.99% |
| Glucocorticoid receptor binding | + | 0.8256 | 82.56% |
| Aromatase binding | + | 0.8066 | 80.66% |
| PPAR gamma | + | 0.7987 | 79.87% |
| Honey bee toxicity | - | 0.7346 | 73.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5424 | 54.24% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.77% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.57% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.53% | 96.61% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.09% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.83% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.75% | 98.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.02% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.68% | 99.77% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.54% | 92.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.05% | 97.25% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 97.02% | 87.16% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.56% | 96.47% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.38% | 98.24% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 96.34% | 92.12% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.18% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.98% | 97.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.94% | 96.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.76% | 98.05% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.71% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.38% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.35% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.26% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.22% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.78% | 96.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.67% | 98.10% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 94.32% | 83.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.24% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.22% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.00% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.70% | 97.14% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.31% | 98.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.08% | 97.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.95% | 94.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.28% | 97.64% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.28% | 96.03% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 92.16% | 97.43% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.11% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.72% | 96.67% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 91.64% | 96.28% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.26% | 97.47% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.89% | 97.50% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.80% | 97.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.78% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.75% | 97.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.65% | 83.10% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 89.56% | 88.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.54% | 90.08% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.02% | 97.23% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.90% | 86.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.75% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 88.75% | 93.33% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 88.67% | 98.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.28% | 88.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.09% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.94% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.93% | 99.17% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.89% | 95.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.74% | 96.90% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 87.07% | 96.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.72% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.52% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.23% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.21% | 93.10% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.10% | 95.27% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.91% | 96.00% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 85.88% | 93.90% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.41% | 98.46% |
| CHEMBL4801 | P29466 | Caspase-1 | 85.01% | 96.85% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.81% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.69% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.66% | 89.63% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 84.46% | 99.17% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.35% | 92.80% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 84.34% | 94.05% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.91% | 96.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.84% | 96.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.42% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.35% | 90.71% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 83.17% | 98.77% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.70% | 99.00% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.68% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.25% | 95.50% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.19% | 96.39% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.13% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.77% | 89.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.65% | 89.50% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 81.57% | 88.89% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.06% | 96.11% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.02% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.61% | 93.04% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.56% | 97.06% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.48% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.27% | 95.89% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.15% | 81.29% |
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.
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| There are no matching plants. |
| PubChem | 101639444 |
| LOTUS | LTS0259465 |
| wikiData | Q105286738 |