Phaeolschidin E
| Internal ID | f915ddfd-a516-4735-92b6-3cb7842a4e97 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 4-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one |
| SMILES (Canonical) | C1C(CNC1=O)C2=C(C=C(OC2=O)C=CC3=CC(=C(C=C3)O)O)O |
| SMILES (Isomeric) | C1C(CNC1=O)C2=C(C=C(OC2=O)/C=C/C3=CC(=C(C=C3)O)O)O |
| InChI | InChI=1S/C17H15NO6/c19-12-4-2-9(5-13(12)20)1-3-11-7-14(21)16(17(23)24-11)10-6-15(22)18-8-10/h1-5,7,10,19-21H,6,8H2,(H,18,22)/b3-1+ |
| InChI Key | SGUHXUXBJFGRPH-HNQUOIGGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H15NO6 |
| Molecular Weight | 329.30 g/mol |
| Exact Mass | 329.08993720 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL2408937 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8911 | 89.11% |
| Caco-2 | - | 0.5539 | 55.39% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5688 | 56.88% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.9534 | 95.34% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4555 | 45.55% |
| P-glycoprotein inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein substrate | - | 0.7912 | 79.12% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6367 | 63.67% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.9600 | 96.00% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.8979 | 89.79% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8672 | 86.72% |
| CYP2C8 inhibition | + | 0.4867 | 48.67% |
| CYP inhibitory promiscuity | - | 0.9649 | 96.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5842 | 58.42% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.7867 | 78.67% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6155 | 61.55% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7517 | 75.17% |
| Acute Oral Toxicity (c) | III | 0.5926 | 59.26% |
| Estrogen receptor binding | + | 0.8644 | 86.44% |
| Androgen receptor binding | + | 0.8076 | 80.76% |
| Thyroid receptor binding | + | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | + | 0.7148 | 71.48% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.8627 | 86.27% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8263 | 82.63% |
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 | 99.56% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.99% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.57% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.00% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.89% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.05% | 93.40% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 87.98% | 95.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.00% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.58% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.31% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.09% | 99.15% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 82.78% | 83.65% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.52% | 83.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.05% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.83% | 96.00% |
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 | 72192263 |
| LOTUS | LTS0040139 |
| wikiData | Q77280315 |