Pyranonigrin E
| Internal ID | 2583cb0c-0a6b-4a4c-b7c8-b82aea716433 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-hydroxy-6-methyl-7-methylidene-2-[(1E,3E)-nona-1,3-dienyl]pyrano[2,3-c]pyrrole-4,5-dione |
| SMILES (Canonical) | CCCCCC=CC=CC1=C(C(=O)C2=C(O1)C(=C)N(C2=O)C)O |
| SMILES (Isomeric) | CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(=C)N(C2=O)C)O |
| InChI | InChI=1S/C18H21NO4/c1-4-5-6-7-8-9-10-11-13-15(20)16(21)14-17(23-13)12(2)19(3)18(14)22/h8-11,20H,2,4-7H2,1,3H3/b9-8+,11-10+ |
| InChI Key | ITJJIMKGOLMIJY-BNFZFUHLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H21NO4 |
| Molecular Weight | 315.40 g/mol |
| Exact Mass | 315.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEBI:133787 |
| 3-hydroxy-6-methyl-7-methylidene-2-[(1E,3E)-nona-1,3-dien-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9019 | 90.19% |
| Caco-2 | - | 0.6385 | 63.85% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4870 | 48.70% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.7331 | 73.31% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | - | 0.8725 | 87.25% |
| P-glycoprotein inhibitior | - | 0.7602 | 76.02% |
| P-glycoprotein substrate | - | 0.6906 | 69.06% |
| CYP3A4 substrate | + | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 0.5792 | 57.92% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | - | 0.8354 | 83.54% |
| CYP2C9 inhibition | - | 0.7585 | 75.85% |
| CYP2C19 inhibition | - | 0.7205 | 72.05% |
| CYP2D6 inhibition | - | 0.8654 | 86.54% |
| CYP1A2 inhibition | - | 0.5434 | 54.34% |
| CYP2C8 inhibition | - | 0.6115 | 61.15% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5512 | 55.12% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.7723 | 77.23% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5396 | 53.96% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5782 | 57.82% |
| Acute Oral Toxicity (c) | III | 0.6979 | 69.79% |
| Estrogen receptor binding | + | 0.7600 | 76.00% |
| Androgen receptor binding | + | 0.6281 | 62.81% |
| Thyroid receptor binding | + | 0.6372 | 63.72% |
| Glucocorticoid receptor binding | + | 0.7734 | 77.34% |
| Aromatase binding | + | 0.8212 | 82.12% |
| PPAR gamma | + | 0.8108 | 81.08% |
| Honey bee toxicity | - | 0.9609 | 96.09% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7053 | 70.53% |
| Fish aquatic toxicity | + | 0.9562 | 95.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.40% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.91% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.37% | 89.34% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.83% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.10% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.02% | 89.63% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.25% | 96.37% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.16% | 85.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.93% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.94% | 80.78% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.71% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.08% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.81% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.14% | 99.23% |
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 | 102128928 |
| LOTUS | LTS0250635 |
| wikiData | Q77516913 |