Ac-D-Val-Aib-Aib-Val-Gly-Leu-Aib-Aib-Hyp-Gln-Iva-Hyp-Aib-Phe-ol
| Internal ID | 572afa89-45bb-4c54-b030-bc918be7af49 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide |
| SMILES (Canonical) | CCC(C)(C(=O)N1CC(CC1C(=O)NC(C)(C)C(=O)NC(CC2=CC=CC=C2)CO)O)NC(=O)C(CCC(=O)N)NC(=O)C3CC(CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C)O |
| SMILES (Isomeric) | CC[C@@](C)(C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](CC2=CC=CC=C2)CO)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3C[C@H](CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](C(C)C)NC(=O)C)O |
| InChI | InChI=1S/C69H113N15O18/c1-20-69(19,63(102)84-34-43(88)31-47(84)55(94)78-64(9,10)58(97)73-41(35-85)29-40-24-22-21-23-25-40)80-52(91)44(26-27-48(70)89)75-54(93)46-30-42(87)33-83(46)62(101)68(17,18)82-61(100)66(13,14)77-53(92)45(28-36(2)3)74-49(90)32-71-56(95)50(37(4)5)76-59(98)65(11,12)81-60(99)67(15,16)79-57(96)51(38(6)7)72-39(8)86/h21-25,36-38,41-47,50-51,85,87-88H,20,26-35H2,1-19H3,(H2,70,89)(H,71,95)(H,72,86)(H,73,97)(H,74,90)(H,75,93)(H,76,98)(H,77,92)(H,78,94)(H,79,96)(H,80,91)(H,81,99)(H,82,100)/t41-,42+,43+,44-,45-,46-,47-,50-,51+,69-/m0/s1 |
| InChI Key | TWECEMYZYGHZNE-HMOAPXLLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C69H113N15O18 |
| Molecular Weight | 1440.70 g/mol |
| Exact Mass | 1439.83880181 g/mol |
| Topological Polar Surface Area (TPSA) | 494.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -2.91 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8821 | 88.21% |
| Caco-2 | - | 0.8618 | 86.18% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5467 | 54.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8397 | 83.97% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9620 | 96.20% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8721 | 87.21% |
| CYP3A4 substrate | + | 0.7437 | 74.37% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | + | 0.6016 | 60.16% |
| CYP2C9 inhibition | - | 0.8628 | 86.28% |
| CYP2C19 inhibition | - | 0.7913 | 79.13% |
| CYP2D6 inhibition | - | 0.8404 | 84.04% |
| CYP1A2 inhibition | - | 0.9455 | 94.55% |
| CYP2C8 inhibition | + | 0.6919 | 69.19% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6255 | 62.55% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9005 | 90.05% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7205 | 72.05% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | - | 0.8780 | 87.80% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8392 | 83.92% |
| Acute Oral Toxicity (c) | III | 0.6371 | 63.71% |
| Estrogen receptor binding | - | 0.5169 | 51.69% |
| Androgen receptor binding | + | 0.7614 | 76.14% |
| Thyroid receptor binding | + | 0.7563 | 75.63% |
| Glucocorticoid receptor binding | + | 0.8300 | 83.00% |
| Aromatase binding | + | 0.7899 | 78.99% |
| PPAR gamma | + | 0.7982 | 79.82% |
| Honey bee toxicity | - | 0.7320 | 73.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3693 | 36.93% |
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 | 99.95% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.17% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.78% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.41% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.73% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.69% | 97.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.94% | 98.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.45% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.30% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.66% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.36% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.68% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.23% | 97.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.83% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.51% | 95.50% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 90.25% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.15% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.37% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 89.20% | 96.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.29% | 97.21% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.07% | 89.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.36% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.96% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.93% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.06% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.04% | 96.67% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.85% | 99.35% |
| CHEMBL5028 | O14672 | ADAM10 | 85.23% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.08% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.62% | 96.47% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 84.32% | 98.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.31% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.19% | 98.75% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.17% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.63% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.57% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.82% | 97.29% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.74% | 86.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.70% | 96.90% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.11% | 92.80% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.45% | 89.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.19% | 95.38% |
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 | 163063849 |
| LOTUS | LTS0087405 |
| wikiData | Q105265760 |