Ac-Aib-Aib-Val-Aib-Ile-Aib-Aib-Ala-Aib-Pro-ol
| Internal ID | 41ab9134-b681-4389-bd48-f1adcdd1a60f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S,3S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[1-[[(2S)-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylpentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO)NC(=O)C(C)(C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C45H80N10O11/c1-19-25(4)30(48-35(62)40(7,8)51-32(59)29(24(2)3)47-36(63)42(11,12)53-37(64)43(13,14)49-27(6)57)33(60)52-44(15,16)38(65)54-41(9,10)34(61)46-26(5)31(58)50-45(17,18)39(66)55-22-20-21-28(55)23-56/h24-26,28-30,56H,19-23H2,1-18H3,(H,46,61)(H,47,63)(H,48,62)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,64)(H,54,65)/t25-,26-,28-,29-,30-/m0/s1 |
| InChI Key | TYDXSTUVLGPNBK-VGHYBOITSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H80N10O11 |
| Molecular Weight | 937.20 g/mol |
| Exact Mass | 936.60080341 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7466 | 74.66% |
| Caco-2 | - | 0.8536 | 85.36% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4871 | 48.71% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8844 | 88.44% |
| P-glycoprotein inhibitior | + | 0.7467 | 74.67% |
| P-glycoprotein substrate | + | 0.7035 | 70.35% |
| CYP3A4 substrate | + | 0.6263 | 62.63% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.6404 | 64.04% |
| CYP2C9 inhibition | - | 0.8735 | 87.35% |
| CYP2C19 inhibition | - | 0.7752 | 77.52% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.9285 | 92.85% |
| CYP2C8 inhibition | - | 0.7538 | 75.38% |
| CYP inhibitory promiscuity | - | 0.9374 | 93.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.8967 | 89.67% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7374 | 73.74% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7343 | 73.43% |
| skin sensitisation | - | 0.8859 | 88.59% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6528 | 65.28% |
| Acute Oral Toxicity (c) | III | 0.6755 | 67.55% |
| Estrogen receptor binding | + | 0.7295 | 72.95% |
| Androgen receptor binding | + | 0.6207 | 62.07% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.6305 | 63.05% |
| Aromatase binding | + | 0.6683 | 66.83% |
| PPAR gamma | + | 0.7123 | 71.23% |
| Honey bee toxicity | - | 0.8860 | 88.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8011 | 80.11% |
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 | 98.81% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.34% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.23% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.02% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.88% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.62% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.47% | 93.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.82% | 96.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.98% | 91.19% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 91.79% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.60% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.35% | 93.04% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.82% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.65% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.52% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.40% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.32% | 96.47% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.74% | 98.46% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.60% | 99.18% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.50% | 92.86% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 85.49% | 97.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.09% | 90.93% |
| CHEMBL3691 | Q13822 | Autotaxin | 84.97% | 96.39% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.59% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.58% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.23% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.95% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.77% | 97.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.75% | 93.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.66% | 96.85% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.65% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.77% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.36% | 97.14% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.27% | 97.86% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.00% | 98.24% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 81.66% | 98.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.98% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.85% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.66% | 96.90% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.43% | 98.57% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.43% | 93.03% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.41% | 90.65% |
| CHEMBL268 | P43235 | Cathepsin K | 80.18% | 96.85% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.10% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44178844 |
| LOTUS | LTS0268822 |
| wikiData | Q105267267 |