Ac-Aib-Gln-Leu-Aib-Pro-Ala-Ile-Aib-Pro-D-Iva-Leu-Aib-Pro-Leu-ol
| Internal ID | 3cc5ee15-a00f-47be-9ca3-5ab60ce009ee |
| 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)-1-[[(2S,3S)-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-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]pentanediamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(CC)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N2CCCC2C(=O)NC(CC(C)C)CO)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(CC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C70H121N15O16/c1-21-41(9)52(77-53(89)42(10)72-57(93)48-26-23-31-83(48)63(99)67(14,15)79-55(91)46(35-39(5)6)74-54(90)45(29-30-51(71)88)75-61(97)66(12,13)78-43(11)87)60(96)81-69(18,19)65(101)85-33-25-28-50(85)59(95)82-70(20,22-2)62(98)76-47(36-40(7)8)56(92)80-68(16,17)64(100)84-32-24-27-49(84)58(94)73-44(37-86)34-38(3)4/h38-42,44-50,52,86H,21-37H2,1-20H3,(H2,71,88)(H,72,93)(H,73,94)(H,74,90)(H,75,97)(H,76,98)(H,77,89)(H,78,87)(H,79,91)(H,80,92)(H,81,96)(H,82,95)/t41-,42-,44-,45-,46-,47-,48-,49-,50-,52-,70+/m0/s1 |
| InChI Key | QYUFYYHAFARSCY-NYDQKTKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C70H121N15O16 |
| Molecular Weight | 1428.80 g/mol |
| Exact Mass | 1427.91157283 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7688 | 76.88% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6661 | 66.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9580 | 95.80% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8731 | 87.31% |
| CYP3A4 substrate | + | 0.7258 | 72.58% |
| 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 | + | 0.5891 | 58.91% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6000 | 60.00% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7837 | 78.37% |
| Skin corrosion | - | 0.8734 | 87.34% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6624 | 66.24% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4561 | 45.61% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | + | 0.5604 | 56.04% |
| Androgen receptor binding | + | 0.7566 | 75.66% |
| Thyroid receptor binding | + | 0.6696 | 66.96% |
| Glucocorticoid receptor binding | + | 0.7762 | 77.62% |
| Aromatase binding | + | 0.7791 | 77.91% |
| PPAR gamma | + | 0.7823 | 78.23% |
| Honey bee toxicity | - | 0.7703 | 77.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.76% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.07% | 97.25% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.83% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.66% | 98.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.06% | 93.56% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 97.80% | 97.43% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.54% | 99.77% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.20% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.34% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 96.33% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.72% | 95.38% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 95.47% | 92.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.25% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 95.09% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.03% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.00% | 96.67% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.55% | 99.35% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.21% | 98.10% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 94.14% | 94.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.61% | 97.64% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.53% | 98.05% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.34% | 96.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.30% | 96.47% |
| CHEMBL4801 | P29466 | Caspase-1 | 93.18% | 96.85% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.14% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.10% | 97.09% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.01% | 98.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.28% | 97.23% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.90% | 97.47% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.69% | 97.64% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 91.46% | 98.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.39% | 94.66% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 89.37% | 83.14% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.32% | 92.12% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.57% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.57% | 93.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 87.83% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.78% | 96.90% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.71% | 96.21% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 87.47% | 96.28% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 87.36% | 93.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.34% | 87.16% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.70% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.62% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.38% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL3691 | Q13822 | Autotaxin | 86.06% | 96.39% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.95% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.95% | 95.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.65% | 98.59% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.62% | 98.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.33% | 91.81% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.06% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.89% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.52% | 89.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 84.42% | 98.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.20% | 83.82% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.95% | 95.36% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.41% | 83.10% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.14% | 97.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.09% | 89.62% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 82.70% | 98.77% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.59% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.57% | 95.17% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.40% | 88.42% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.31% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.95% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.91% | 98.46% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.82% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.50% | 82.69% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.14% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.96% | 97.50% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.80% | 92.50% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.69% | 92.80% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 80.59% | 93.90% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.43% | 86.67% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 80.28% | 90.48% |
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 | 101925982 |
| LOTUS | LTS0187510 |
| wikiData | Q104390558 |