Ac-Aib-Asn-Leu-Aib-Pro-Ser-Ile-Aib-Pro-Aib-Leu-Aib-Pro-Val-ol
| Internal ID | a4b2a7b7-7d1e-4da7-a1c8-306e7173e1ce |
| 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-[[1-[(2S)-2-[[(2S)-3-hydroxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-methylbutan-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-oxopentan-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/C67H115N15O17/c1-20-38(8)49(74-51(88)44(34-84)71-55(92)46-25-22-28-81(46)60(97)65(14,15)76-52(89)40(30-35(2)3)69-50(87)42(32-48(68)86)73-58(95)63(10,11)75-39(9)85)57(94)79-67(18,19)62(99)82-29-23-26-47(82)56(93)78-64(12,13)59(96)72-41(31-36(4)5)53(90)77-66(16,17)61(98)80-27-21-24-45(80)54(91)70-43(33-83)37(6)7/h35-38,40-47,49,83-84H,20-34H2,1-19H3,(H2,68,86)(H,69,87)(H,70,91)(H,71,92)(H,72,96)(H,73,95)(H,74,88)(H,75,85)(H,76,89)(H,77,90)(H,78,93)(H,79,94)/t38-,40-,41-,42-,43+,44-,45-,46-,47-,49-/m0/s1 |
| InChI Key | NIAXRVJIBJMWMW-FYPBULDSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C67H115N15O17 |
| Molecular Weight | 1402.70 g/mol |
| Exact Mass | 1401.85953726 g/mol |
| Topological Polar Surface Area (TPSA) | 465.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -1.98 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7046 | 70.46% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6908 | 69.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9495 | 94.95% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8231 | 82.31% |
| CYP3A4 substrate | + | 0.7124 | 71.24% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.7518 | 75.18% |
| CYP2C9 inhibition | - | 0.8701 | 87.01% |
| CYP2C19 inhibition | - | 0.8319 | 83.19% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.8902 | 89.02% |
| CYP2C8 inhibition | + | 0.5538 | 55.38% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6145 | 61.45% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.8912 | 89.12% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6923 | 69.23% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6657 | 66.57% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4534 | 45.34% |
| Acute Oral Toxicity (c) | III | 0.6625 | 66.25% |
| Estrogen receptor binding | + | 0.5644 | 56.44% |
| Androgen receptor binding | + | 0.7498 | 74.98% |
| Thyroid receptor binding | + | 0.6645 | 66.45% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.7771 | 77.71% |
| PPAR gamma | + | 0.7812 | 78.12% |
| Honey bee toxicity | - | 0.8144 | 81.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5298 | 52.98% |
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 | 99.80% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.78% | 98.95% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.56% | 98.94% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.48% | 96.85% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.17% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.94% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.49% | 98.33% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.35% | 96.67% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 97.35% | 97.43% |
| CHEMBL3468 | P55210 | Caspase-7 | 97.34% | 95.68% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.15% | 98.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.61% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.96% | 98.24% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.94% | 96.31% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 95.62% | 97.50% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 95.17% | 92.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.80% | 95.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 94.29% | 94.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.26% | 96.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.09% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.06% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.03% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.84% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.73% | 97.14% |
| CHEMBL204 | P00734 | Thrombin | 93.53% | 96.01% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.34% | 98.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.18% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.10% | 100.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 92.90% | 99.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.87% | 92.12% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 91.34% | 83.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.90% | 97.21% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.65% | 96.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.55% | 83.10% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 90.50% | 95.52% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.61% | 97.29% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.90% | 88.42% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 88.33% | 93.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.09% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.50% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.49% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.03% | 90.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.95% | 97.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.39% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 85.24% | 95.27% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 85.12% | 94.36% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.83% | 99.18% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.82% | 98.05% |
| CHEMBL2334 | P42574 | Caspase-3 | 84.71% | 98.25% |
| CHEMBL3691 | Q13822 | Autotaxin | 84.62% | 96.39% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.58% | 87.16% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.57% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.44% | 99.35% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.81% | 93.03% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 83.35% | 92.80% |
| CHEMBL5028 | O14672 | ADAM10 | 83.26% | 97.50% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 83.26% | 94.05% |
| CHEMBL268 | P43235 | Cathepsin K | 83.22% | 96.85% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.04% | 92.86% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.92% | 97.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.79% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.42% | 90.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.38% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.71% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.62% | 99.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.51% | 90.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.24% | 96.90% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.15% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.15% | 95.89% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 80.50% | 82.05% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.16% | 99.17% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.04% | 86.67% |
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 | 11804544 |
| LOTUS | LTS0105534 |
| wikiData | Q105179716 |