Ac-Aib-Asn-Leu-Ile-Aib-D-Pro-D-Iva-Leu-Aib-Pro-Leu-ol
| Internal ID | 5141ecb6-08a5-414c-aeca-c864ac615bb7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S,3S)-1-[[1-[(2R)-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-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H100N12O13/c1-18-34(9)43(63-45(74)37(27-32(5)6)60-44(73)39(29-42(58)72)61-50(79)54(11,12)64-35(10)71)49(78)66-56(15,16)53(82)69-25-21-23-41(69)48(77)67-57(17,19-2)51(80)62-38(28-33(7)8)46(75)65-55(13,14)52(81)68-24-20-22-40(68)47(76)59-36(30-70)26-31(3)4/h31-34,36-41,43,70H,18-30H2,1-17H3,(H2,58,72)(H,59,76)(H,60,73)(H,61,79)(H,62,80)(H,63,74)(H,64,71)(H,65,75)(H,66,78)(H,67,77)/t34-,36-,37-,38-,39-,40-,41+,43-,57+/m0/s1 |
| InChI Key | SUKBJVZBQBWEPA-MDTTVZIJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C57H100N12O13 |
| Molecular Weight | 1161.50 g/mol |
| Exact Mass | 1160.75328129 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6307 | 63.07% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6705 | 67.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9237 | 92.37% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.8584 | 85.84% |
| CYP3A4 substrate | + | 0.7157 | 71.57% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.6870 | 68.70% |
| CYP2C9 inhibition | - | 0.8665 | 86.65% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.8833 | 88.33% |
| CYP1A2 inhibition | - | 0.8821 | 88.21% |
| CYP2C8 inhibition | + | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3782 | 37.82% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6407 | 64.07% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5204 | 52.04% |
| Acute Oral Toxicity (c) | III | 0.6368 | 63.68% |
| Estrogen receptor binding | + | 0.6573 | 65.73% |
| Androgen receptor binding | + | 0.7539 | 75.39% |
| Thyroid receptor binding | + | 0.6083 | 60.83% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.7342 | 73.42% |
| PPAR gamma | + | 0.7692 | 76.92% |
| Honey bee toxicity | - | 0.7995 | 79.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.6671 | 66.71% |
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 | 99.60% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.46% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.70% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.13% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.95% | 98.33% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.40% | 96.67% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 97.30% | 97.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.19% | 93.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.05% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.95% | 100.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 95.93% | 99.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.74% | 91.19% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.15% | 96.31% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 95.12% | 94.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.94% | 98.10% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.62% | 94.66% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.21% | 96.95% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 94.21% | 92.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.95% | 92.12% |
| CHEMBL3468 | P55210 | Caspase-7 | 93.58% | 95.68% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 93.51% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.44% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.73% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.72% | 97.64% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.45% | 97.50% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.23% | 98.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.68% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.59% | 96.47% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.07% | 96.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.87% | 95.38% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.54% | 98.24% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.45% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.08% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.10% | 90.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.79% | 94.33% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.97% | 95.52% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.48% | 97.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.87% | 94.45% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 86.61% | 99.17% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 86.33% | 94.36% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.05% | 93.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.93% | 83.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.91% | 98.75% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 85.74% | 83.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.39% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.35% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.33% | 98.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.04% | 96.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.62% | 96.90% |
| CHEMBL3691 | Q13822 | Autotaxin | 84.48% | 96.39% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.48% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.33% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.32% | 93.04% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.89% | 98.59% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.69% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.17% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.13% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.44% | 99.17% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.40% | 87.16% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.96% | 98.46% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.85% | 95.27% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.79% | 86.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.72% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.55% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.28% | 99.18% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.11% | 93.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.01% | 88.42% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.84% | 92.80% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.79% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.38% | 97.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.10% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162855905 |
| LOTUS | LTS0201273 |
| wikiData | Q105261020 |