H-Gly-Leu-aIle-Ser-Asn-Leu-Gly-Ile-OH
| Internal ID | f7ce7d08-71cb-4ae8-8ac2-c95157b50c25 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H63N9O11/c1-9-19(7)28(44-32(51)22(12-18(5)6)39-26(47)14-36)34(53)42-24(16-45)33(52)41-23(13-25(37)46)31(50)40-21(11-17(3)4)30(49)38-15-27(48)43-29(35(54)55)20(8)10-2/h17-24,28-29,45H,9-16,36H2,1-8H3,(H2,37,46)(H,38,49)(H,39,47)(H,40,50)(H,41,52)(H,42,53)(H,43,48)(H,44,51)(H,54,55)/t19-,20+,21+,22+,23+,24+,28+,29+/m1/s1 |
| InChI Key | UGCXWVUSHLHZJY-UTRUBKBJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H63N9O11 |
| Molecular Weight | 785.90 g/mol |
| Exact Mass | 785.46470386 g/mol |
| Topological Polar Surface Area (TPSA) | 330.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -2.89 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7182 | 71.82% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4725 | 47.25% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7203 | 72.03% |
| P-glycoprotein inhibitior | + | 0.7273 | 72.73% |
| P-glycoprotein substrate | + | 0.7262 | 72.62% |
| CYP3A4 substrate | + | 0.5954 | 59.54% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8313 | 83.13% |
| CYP3A4 inhibition | - | 0.9001 | 90.01% |
| CYP2C9 inhibition | - | 0.9106 | 91.06% |
| CYP2C19 inhibition | - | 0.8624 | 86.24% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.9106 | 91.06% |
| CYP2C8 inhibition | - | 0.6843 | 68.43% |
| CYP inhibitory promiscuity | - | 0.9813 | 98.13% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.8328 | 83.28% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5411 | 54.11% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.9059 | 90.59% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7498 | 74.98% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.7956 | 79.56% |
| Androgen receptor binding | + | 0.6099 | 60.99% |
| Thyroid receptor binding | + | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6932 | 69.32% |
| PPAR gamma | + | 0.6710 | 67.10% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.6653 | 66.53% |
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 | 99.48% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.48% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.72% | 96.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.38% | 97.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.02% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.36% | 98.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.26% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.25% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.05% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.98% | 90.17% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.82% | 98.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.78% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.77% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.76% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.72% | 99.17% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.59% | 88.42% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.52% | 89.63% |
| CHEMBL4801 | P29466 | Caspase-1 | 91.47% | 96.85% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.42% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.34% | 96.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.63% | 96.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.60% | 96.47% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.33% | 89.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.12% | 87.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.89% | 98.05% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.12% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 86.59% | 96.28% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.87% | 97.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.30% | 98.10% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.78% | 97.06% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.65% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.36% | 90.71% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.32% | 92.26% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.06% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.72% | 98.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.67% | 97.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.66% | 95.50% |
| CHEMBL4079 | P25098 | G-protein coupled receptor kinase 2 | 82.62% | 97.95% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 82.04% | 97.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.97% | 93.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.54% | 97.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.47% | 89.34% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 80.88% | 99.77% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 80.86% | 96.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.25% | 92.29% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.12% | 94.66% |
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 | 163001529 |
| LOTUS | LTS0262021 |
| wikiData | Q105272269 |