Gly-Leu-Leu-Ser-Val-Leu-Gly-Ser-Val-Ala
| Internal ID | 77027fcc-f0e2-4d23-9361-5bf1201fe4ac |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H74N10O13/c1-19(2)12-25(34(56)43-16-31(55)46-28(17-52)37(59)50-32(22(7)8)39(61)44-24(11)41(63)64)48-40(62)33(23(9)10)51-38(60)29(18-53)49-36(58)27(14-21(5)6)47-35(57)26(13-20(3)4)45-30(54)15-42/h19-29,32-33,52-53H,12-18,42H2,1-11H3,(H,43,56)(H,44,61)(H,45,54)(H,46,55)(H,47,57)(H,48,62)(H,49,58)(H,50,59)(H,51,60)(H,63,64)/t24-,25-,26-,27-,28-,29-,32-,33-/m0/s1 |
| InChI Key | LMBPQFFFBGHGBE-QVQLJGKDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H74N10O13 |
| Molecular Weight | 915.10 g/mol |
| Exact Mass | 914.54368245 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -3.52 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5863 | 58.63% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4633 | 46.33% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8635 | 86.35% |
| P-glycoprotein inhibitior | + | 0.7278 | 72.78% |
| P-glycoprotein substrate | + | 0.7013 | 70.13% |
| CYP3A4 substrate | + | 0.5465 | 54.65% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.9189 | 91.89% |
| CYP2C9 inhibition | - | 0.9256 | 92.56% |
| CYP2C19 inhibition | - | 0.8901 | 89.01% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.9336 | 93.36% |
| CYP2C8 inhibition | - | 0.8445 | 84.45% |
| CYP inhibitory promiscuity | - | 0.9869 | 98.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9657 | 96.57% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.8400 | 84.00% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3705 | 37.05% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5843 | 58.43% |
| skin sensitisation | - | 0.9169 | 91.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7673 | 76.73% |
| Acute Oral Toxicity (c) | III | 0.6416 | 64.16% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.5824 | 58.24% |
| Thyroid receptor binding | + | 0.5305 | 53.05% |
| Glucocorticoid receptor binding | + | 0.5855 | 58.55% |
| Aromatase binding | + | 0.6744 | 67.44% |
| PPAR gamma | + | 0.6974 | 69.74% |
| Honey bee toxicity | - | 0.9058 | 90.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.7759 | 77.59% |
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 | 99.25% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.58% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.33% | 89.63% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.71% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.63% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.72% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.50% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.29% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.59% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 92.09% | 92.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.04% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.63% | 96.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 91.46% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.13% | 96.47% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 91.06% | 98.89% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.42% | 89.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.16% | 97.21% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.01% | 96.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.92% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.32% | 96.95% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.25% | 96.28% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.12% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.09% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.05% | 87.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.43% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.14% | 90.71% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 85.00% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.97% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.60% | 98.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.52% | 95.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.18% | 90.20% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.00% | 88.42% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.37% | 97.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.51% | 93.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.76% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.35% | 93.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.32% | 93.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.29% | 97.06% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.03% | 96.90% |
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 | 134827401 |
| LOTUS | LTS0137746 |
| wikiData | Q105153836 |