dihydroxyisoechinulin A
| Internal ID | 6f83de20-6afd-452d-98b0-bc15e5154c40 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3Z,6S)-3-[[5-[(2S)-2,3-dihydroxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H31N3O4/c1-7-23(3,4)20-16(12-18-22(30)25-13(2)21(29)27-18)15-10-14(8-9-17(15)26-20)11-19(28)24(5,6)31/h7-10,12-13,19,26,28,31H,1,11H2,2-6H3,(H,25,30)(H,27,29)/b18-12-/t13-,19-/m0/s1 |
| InChI Key | ICDCJXUIMDWCFI-OWBKGHKZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H31N3O4 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.23145648 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| CHEMBL3417721 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | - | 0.8085 | 80.85% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6734 | 67.34% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.8362 | 83.62% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8983 | 89.83% |
| P-glycoprotein inhibitior | - | 0.5856 | 58.56% |
| P-glycoprotein substrate | + | 0.6278 | 62.78% |
| CYP3A4 substrate | + | 0.6369 | 63.69% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.7302 | 73.02% |
| CYP2C9 inhibition | - | 0.6776 | 67.76% |
| CYP2C19 inhibition | - | 0.7164 | 71.64% |
| CYP2D6 inhibition | - | 0.8417 | 84.17% |
| CYP1A2 inhibition | - | 0.6010 | 60.10% |
| CYP2C8 inhibition | + | 0.6233 | 62.33% |
| CYP inhibitory promiscuity | - | 0.5508 | 55.08% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.7734 | 77.34% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7029 | 70.29% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5587 | 55.87% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8736 | 87.36% |
| Acute Oral Toxicity (c) | III | 0.5787 | 57.87% |
| Estrogen receptor binding | + | 0.7491 | 74.91% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.7182 | 71.82% |
| Glucocorticoid receptor binding | + | 0.6311 | 63.11% |
| Aromatase binding | + | 0.6397 | 63.97% |
| PPAR gamma | + | 0.8552 | 85.52% |
| Honey bee toxicity | - | 0.7224 | 72.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.56% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.99% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.65% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.72% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.10% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.00% | 83.82% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.51% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.90% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.84% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.84% | 96.90% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.81% | 85.31% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.79% | 97.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.33% | 89.34% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.88% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.35% | 88.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.17% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118734965 |
| LOTUS | LTS0264054 |
| wikiData | Q77385592 |