Epoxyisoechinulin A
| Internal ID | c964d251-f805-4513-bffc-44fdd608701c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (3Z)-3-[[5-[(3,3-dimethyloxiran-2-yl)methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(=CC2=C(NC3=C2C=C(C=C3)CC4C(O4)(C)C)C(C)(C)C=C)C(=O)N1 |
| SMILES (Isomeric) | CC1C(=O)N/C(=C\C2=C(NC3=C2C=C(C=C3)CC4C(O4)(C)C)C(C)(C)C=C)/C(=O)N1 |
| InChI | InChI=1S/C24H29N3O3/c1-7-23(3,4)20-16(12-18-22(29)25-13(2)21(28)27-18)15-10-14(8-9-17(15)26-20)11-19-24(5,6)30-19/h7-10,12-13,19,26H,1,11H2,2-6H3,(H,25,29)(H,27,28)/b18-12- |
| InChI Key | FEZSGSCOTNYMBN-PDGQHHTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29N3O3 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.22089180 g/mol |
| Topological Polar Surface Area (TPSA) | 86.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.7559 | 75.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6227 | 62.27% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8594 | 85.94% |
| P-glycoprotein inhibitior | + | 0.6135 | 61.35% |
| P-glycoprotein substrate | + | 0.6297 | 62.97% |
| CYP3A4 substrate | + | 0.6503 | 65.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | + | 0.6786 | 67.86% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5146 | 51.46% |
| CYP2D6 inhibition | - | 0.8582 | 85.82% |
| CYP1A2 inhibition | - | 0.5114 | 51.14% |
| CYP2C8 inhibition | + | 0.6915 | 69.15% |
| CYP inhibitory promiscuity | + | 0.8181 | 81.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9623 | 96.23% |
| Skin irritation | - | 0.7780 | 77.80% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8257 | 82.57% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8130 | 81.30% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8093 | 80.93% |
| Acute Oral Toxicity (c) | III | 0.5315 | 53.15% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.7712 | 77.12% |
| Thyroid receptor binding | + | 0.7119 | 71.19% |
| Glucocorticoid receptor binding | + | 0.7416 | 74.16% |
| Aromatase binding | + | 0.6640 | 66.40% |
| PPAR gamma | + | 0.8754 | 87.54% |
| Honey bee toxicity | - | 0.6955 | 69.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9463 | 94.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.89% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.27% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.95% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.48% | 83.57% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.65% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.81% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.65% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.01% | 96.09% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 87.58% | 81.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.94% | 98.59% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.52% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.35% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.19% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.80% | 96.90% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.66% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.64% | 94.73% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.57% | 97.05% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.65% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.22% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.11% | 96.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.68% | 92.97% |
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 | 139591620 |
| LOTUS | LTS0174206 |
| wikiData | Q104994296 |