Ac-Aib-Asn-Leu-Aib-Pro-Ser-Val-Aib-Pro-D-Iva-Leu-Aib-Pro-Leu-ol
| Internal ID | a835877a-c535-458d-ac91-3ecb6b477c19 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-3-hydroxy-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]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C68H117N15O17/c1-20-68(19,60(97)74-43(32-38(6)7)54(91)78-66(15,16)61(98)81-27-21-24-46(81)55(92)70-41(34-84)30-36(2)3)80-57(94)48-26-23-29-83(48)63(100)67(17,18)79-58(95)50(39(8)9)75-52(89)45(35-85)72-56(93)47-25-22-28-82(47)62(99)65(13,14)77-53(90)42(31-37(4)5)71-51(88)44(33-49(69)87)73-59(96)64(11,12)76-40(10)86/h36-39,41-48,50,84-85H,20-35H2,1-19H3,(H2,69,87)(H,70,92)(H,71,88)(H,72,93)(H,73,96)(H,74,97)(H,75,89)(H,76,86)(H,77,90)(H,78,91)(H,79,95)(H,80,94)/t41-,42-,43-,44-,45-,46-,47-,48-,50-,68+/m0/s1 |
| InChI Key | SVNXFYPZIIZKMX-JBOXGZIASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C68H117N15O17 |
| Molecular Weight | 1416.70 g/mol |
| Exact Mass | 1415.87518732 g/mol |
| Topological Polar Surface Area (TPSA) | 465.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -1.59 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 36 |
| SCHEMBL29356467 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6510 | 65.10% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6523 | 65.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.7199 | 71.99% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.7263 | 72.63% |
| CYP2C9 inhibition | - | 0.8819 | 88.19% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | - | 0.8820 | 88.20% |
| CYP2C8 inhibition | + | 0.5720 | 57.20% |
| CYP inhibitory promiscuity | - | 0.9742 | 97.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6024 | 60.24% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7704 | 77.04% |
| Skin corrosion | - | 0.8974 | 89.74% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6764 | 67.64% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.8562 | 85.62% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5136 | 51.36% |
| Acute Oral Toxicity (c) | III | 0.6460 | 64.60% |
| Estrogen receptor binding | + | 0.5490 | 54.90% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.6634 | 66.34% |
| Glucocorticoid receptor binding | + | 0.7802 | 78.02% |
| Aromatase binding | + | 0.7819 | 78.19% |
| PPAR gamma | + | 0.7831 | 78.31% |
| Honey bee toxicity | - | 0.8000 | 80.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6884 | 68.84% |
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 | 99.64% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.00% | 97.25% |
| CHEMBL3468 | P55210 | Caspase-7 | 98.95% | 95.68% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 98.23% | 97.43% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.23% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.17% | 98.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.33% | 93.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.26% | 96.85% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.25% | 92.38% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.10% | 96.67% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.80% | 94.66% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.70% | 98.10% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.62% | 96.31% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 96.52% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.09% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.49% | 95.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.40% | 92.12% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 95.03% | 99.77% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.66% | 98.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 94.32% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.29% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.20% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.73% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.51% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.39% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.24% | 98.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.97% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.40% | 96.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.85% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.58% | 99.35% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.31% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.23% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.12% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.88% | 94.33% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 88.24% | 92.80% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.04% | 83.10% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 87.98% | 83.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.61% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.52% | 98.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.94% | 98.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.41% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.40% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.33% | 90.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.27% | 93.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.23% | 96.21% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.06% | 98.59% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.06% | 95.27% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.91% | 87.16% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.41% | 96.90% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.36% | 97.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.36% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.33% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL3691 | Q13822 | Autotaxin | 85.16% | 96.39% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.98% | 98.46% |
| CHEMBL1801 | P00747 | Plasminogen | 84.72% | 92.44% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.69% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.65% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.57% | 90.71% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.50% | 86.67% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.93% | 93.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.87% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.73% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.44% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.32% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.55% | 96.28% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.43% | 97.06% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.32% | 91.81% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 81.14% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.11% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.83% | 93.04% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.71% | 88.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.47% | 95.52% |
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 | 101925976 |
| LOTUS | LTS0023220 |
| wikiData | Q104390541 |