Cystargolide A
| Internal ID | 2fc09fc4-227f-4a12-a90d-133a90d4e42f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[(4-oxo-3-propan-2-yloxetane-2-carbonyl)amino]butanoyl]amino]pentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)O)NC(=O)C(C(C)C)NC(=O)C1C(C(=O)O1)C(C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C1C(C(=O)O1)C(C)C |
| InChI | InChI=1S/C18H30N2O6/c1-7-10(6)13(17(23)24)20-15(21)12(9(4)5)19-16(22)14-11(8(2)3)18(25)26-14/h8-14H,7H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t10-,11?,12-,13-,14?/m0/s1 |
| InChI Key | LYUCHIIJQVXUQP-NBWCBLLSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H30N2O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.21038668 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| Cystargolide A |
| BDBM50088583 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5538 | 55.38% |
| Caco-2 | - | 0.8063 | 80.63% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5961 | 59.61% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.7332 | 73.32% |
| P-glycoprotein substrate | - | 0.6114 | 61.14% |
| CYP3A4 substrate | - | 0.5280 | 52.80% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.7464 | 74.64% |
| CYP2C9 inhibition | - | 0.8627 | 86.27% |
| CYP2C19 inhibition | - | 0.8312 | 83.12% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.9194 | 91.94% |
| CYP2C8 inhibition | - | 0.9504 | 95.04% |
| CYP inhibitory promiscuity | - | 0.9816 | 98.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.7707 | 77.07% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.6647 | 66.47% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7286 | 72.86% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5378 | 53.78% |
| Acute Oral Toxicity (c) | III | 0.5280 | 52.80% |
| Estrogen receptor binding | - | 0.5316 | 53.16% |
| Androgen receptor binding | - | 0.5710 | 57.10% |
| Thyroid receptor binding | + | 0.5946 | 59.46% |
| Glucocorticoid receptor binding | - | 0.6938 | 69.38% |
| Aromatase binding | - | 0.6501 | 65.01% |
| PPAR gamma | - | 0.5599 | 55.99% |
| Honey bee toxicity | - | 0.9564 | 95.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.6539 | 65.39% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 |
360 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 98.12% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.32% | 97.06% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.88% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.63% | 97.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.18% | 100.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 87.09% | 96.85% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.57% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.39% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.23% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.40% | 96.47% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.38% | 98.59% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.01% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.94% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.58% | 94.66% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.52% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.11% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122177663 |
| LOTUS | LTS0227776 |
| wikiData | Q77309822 |