Pyranonigrin S
| Internal ID | e8dce225-a3db-4189-aeff-ec4cee5cb069 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-hydroxy-2-[(E)-prop-1-enyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9NO4/c1-2-3-5-8(12)9(13)7-6(15-5)4-11-10(7)14/h2-3,12H,4H2,1H3,(H,11,14)/b3-2+ |
| InChI Key | CBJUACYAKSDFBO-NSCUHMNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H9NO4 |
| Molecular Weight | 207.18 g/mol |
| Exact Mass | 207.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 3-hydroxy-2-[(E)-prop-1-enyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione |
| 3-hydroxy-2-((E)-prop-1-enyl)-6,7-dihydropyrano(2,3-c)pyrrole-4,5-dione |
| RefChem:177428 |
| SCHEMBL21638075 |
| CHEBI:198058 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | - | 0.7648 | 76.48% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7021 | 70.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9161 | 91.61% |
| P-glycoprotein inhibitior | - | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.8419 | 84.19% |
| CYP3A4 substrate | - | 0.5765 | 57.65% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8862 | 88.62% |
| CYP3A4 inhibition | - | 0.9863 | 98.63% |
| CYP2C9 inhibition | - | 0.8255 | 82.55% |
| CYP2C19 inhibition | - | 0.8831 | 88.31% |
| CYP2D6 inhibition | - | 0.9655 | 96.55% |
| CYP1A2 inhibition | - | 0.8032 | 80.32% |
| CYP2C8 inhibition | - | 0.8557 | 85.57% |
| CYP inhibitory promiscuity | - | 0.9249 | 92.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.7560 | 75.60% |
| Skin irritation | - | 0.7984 | 79.84% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8467 | 84.67% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6578 | 65.78% |
| skin sensitisation | - | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5563 | 55.63% |
| Acute Oral Toxicity (c) | III | 0.5970 | 59.70% |
| Estrogen receptor binding | - | 0.5748 | 57.48% |
| Androgen receptor binding | - | 0.6646 | 66.46% |
| Thyroid receptor binding | - | 0.7310 | 73.10% |
| Glucocorticoid receptor binding | - | 0.4809 | 48.09% |
| Aromatase binding | - | 0.5352 | 53.52% |
| PPAR gamma | + | 0.6084 | 60.84% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8034 | 80.34% |
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 | 98.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.22% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.02% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.93% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.92% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.55% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.73% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.67% | 91.38% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.39% | 83.10% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.32% | 93.99% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.21% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.53% | 80.96% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.29% | 98.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.86% | 91.23% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 80.58% | 95.20% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.47% | 95.72% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.19% | 88.84% |
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 | 16756787 |
| LOTUS | LTS0068186 |
| wikiData | Q75057867 |