Ac-D-Gln-Val-N(Me)Leu-N(Me)Val-Ile-N(Me)Ile-N(Me)Ile-N(Me)Ile-OH
| Internal ID | 6a79834e-b1dd-4d5c-b248-4bc3d08c9cc3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)N(C)C(C(C)CC)C(=O)N(C)C(C(C)CC)C(=O)N(C)C(C(C)CC)C(=O)O)NC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(=O)N)NC(=O)C |
| InChI | InChI=1S/C52H95N9O11/c1-21-31(11)40(49(68)59(18)42(32(12)22-2)50(69)60(19)43(33(13)23-3)51(70)61(20)44(52(71)72)34(14)24-4)56-46(65)41(30(9)10)58(17)47(66)37(27-28(5)6)57(16)48(67)39(29(7)8)55-45(64)36(54-35(15)62)25-26-38(53)63/h28-34,36-37,39-44H,21-27H2,1-20H3,(H2,53,63)(H,54,62)(H,55,64)(H,56,65)(H,71,72)/t31-,32-,33-,34-,36+,37-,39-,40-,41-,42-,43-,44-/m0/s1 |
| InChI Key | VXIGGFCVGVNWDZ-LHUWNRQISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C52H95N9O11 |
| Molecular Weight | 1022.40 g/mol |
| Exact Mass | 1021.71510488 g/mol |
| Topological Polar Surface Area (TPSA) | 269.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 31 |
| InChI=1/C52H95N9O11/c1-21-31(11)40(49(68)59(18)42(32(12)22-2)50(69)60(19)43(33(13)23-3)51(70)61(20)44(52(71)72)34(14)24-4)56-46(65)41(30(9)10)58(17)47(66)37(27-28(5)6)57(16)48(67)39(29(7)8)55-45(64)36(54-35(15)62)25-26-38(53)63/h28-34,36-37,39-44H,21-27H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5552 | 55.52% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4206 | 42.06% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.8131 | 81.31% |
| P-glycoprotein inhibitior | + | 0.7414 | 74.14% |
| P-glycoprotein substrate | + | 0.8353 | 83.53% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | + | 0.6277 | 62.77% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.6811 | 68.11% |
| CYP2C9 inhibition | - | 0.8845 | 88.45% |
| CYP2C19 inhibition | - | 0.8498 | 84.98% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.9000 | 90.00% |
| CYP2C8 inhibition | - | 0.7243 | 72.43% |
| CYP inhibitory promiscuity | - | 0.9871 | 98.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6585 | 65.85% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.8320 | 83.20% |
| Skin corrosion | - | 0.8793 | 87.93% |
| Ames mutagenesis | - | 0.6442 | 64.42% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4715 | 47.15% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.9154 | 91.54% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6824 | 68.24% |
| Acute Oral Toxicity (c) | III | 0.6943 | 69.43% |
| Estrogen receptor binding | + | 0.7949 | 79.49% |
| Androgen receptor binding | + | 0.6588 | 65.88% |
| Thyroid receptor binding | + | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.6814 | 68.14% |
| Aromatase binding | + | 0.6226 | 62.26% |
| PPAR gamma | + | 0.7749 | 77.49% |
| Honey bee toxicity | - | 0.8078 | 80.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.5260 | 52.60% |
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 | 99.14% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.66% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.86% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.76% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.53% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.00% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.72% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.56% | 93.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 91.48% | 98.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.76% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.16% | 91.19% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.95% | 97.06% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.26% | 87.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.65% | 93.67% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.97% | 97.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.56% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.17% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.09% | 96.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.75% | 96.37% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.91% | 91.11% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.83% | 97.86% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.70% | 98.33% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 84.03% | 97.43% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.01% | 94.33% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.98% | 92.26% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 83.50% | 97.34% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.16% | 95.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.17% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.63% | 95.71% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 80.37% | 96.28% |
| CHEMBL5028 | O14672 | ADAM10 | 80.08% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11593272 |
| LOTUS | LTS0054430 |
| wikiData | Q105298521 |