Cystargolide B
| Internal ID | ec690592-eaa0-4646-90da-3275fc779ab0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(4-oxo-3-propan-2-yloxetane-2-carbonyl)amino]butanoyl]amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28N2O6/c1-7(2)10-13(25-17(10)24)15(21)18-11(8(3)4)14(20)19-12(9(5)6)16(22)23/h7-13H,1-6H3,(H,18,21)(H,19,20)(H,22,23)/t10?,11-,12-,13?/m0/s1 |
| InChI Key | PDPYJYDVMZXUKQ-ZFQMDJOTSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H28N2O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| (2S)-3-methyl-2-(((2S)-3-methyl-2-((4-oxo-3-propan-2-yloxetane-2-carbonyl)amino)butanoyl)amino)butanoic acid |
| (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(4-oxo-3-propan-2-yloxetane-2-carbonyl)amino]butanoyl]amino]butanoic acid |
| RefChem:130224 |
| CHEMBL3577368 |
| SCHEMBL17994228 |
| CHEBI:215570 |
| BDBM50088584 |
| NSC785120 |
| NSC-785120 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5765 | 57.65% |
| Caco-2 | - | 0.8085 | 80.85% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6572 | 65.72% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9567 | 95.67% |
| P-glycoprotein inhibitior | - | 0.7777 | 77.77% |
| P-glycoprotein substrate | - | 0.7069 | 70.69% |
| CYP3A4 substrate | - | 0.5485 | 54.85% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.9288 | 92.88% |
| CYP2C9 inhibition | - | 0.9421 | 94.21% |
| CYP2C19 inhibition | - | 0.9274 | 92.74% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.9548 | 95.48% |
| CYP2C8 inhibition | - | 0.9808 | 98.08% |
| CYP inhibitory promiscuity | - | 0.9942 | 99.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8043 | 80.43% |
| Carcinogenicity (trinary) | Non-required | 0.6535 | 65.35% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9363 | 93.63% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.5647 | 56.47% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7597 | 75.97% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.9100 | 91.00% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6452 | 64.52% |
| Acute Oral Toxicity (c) | III | 0.4135 | 41.35% |
| Estrogen receptor binding | - | 0.4864 | 48.64% |
| Androgen receptor binding | - | 0.5897 | 58.97% |
| Thyroid receptor binding | - | 0.5102 | 51.02% |
| Glucocorticoid receptor binding | - | 0.7696 | 76.96% |
| Aromatase binding | - | 0.6411 | 64.11% |
| PPAR gamma | - | 0.5697 | 56.97% |
| Honey bee toxicity | - | 0.9529 | 95.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.6678 | 66.78% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 |
900 nM 930 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
| CHEMBL5620 | P28062 | Proteasome subunit beta type-8 |
681.1 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 95.53% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 90.28% | 97.06% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.51% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.32% | 85.14% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.64% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.61% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.62% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.16% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.06% | 97.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.83% | 90.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.64% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.39% | 99.17% |
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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| PubChem | 122177664 |
| LOTUS | LTS0123358 |
| wikiData | Q105206668 |