Nigrosporapyrone B
| Internal ID | f5538c76-75fa-47e0-8fdd-cae1b935b5b1 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(1R,2S,4aR,5R,8aR)-5-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25NO5/c1-11-5-6-12-13(3-2-4-16(12)23)18(11)17-9-15(20-7-8-21)14(10-22)19(24)25-17/h5-6,9-13,16,18,20-21,23H,2-4,7-8H2,1H3/t11-,12+,13+,16+,18+/m0/s1 |
| InChI Key | RNNBHSZAAMKUBX-CIUFSVDPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H25NO5 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 6-[(1R,2S,4aR,5R,8aR)-5-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde |
| 6-((1R,2S,4aR,5R,8aR)-5-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde |
| RefChem:165886 |
| CHEBI:198411 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7763 | 77.63% |
| Caco-2 | - | 0.6427 | 64.27% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6177 | 61.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7878 | 78.78% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8537 | 85.37% |
| BSEP inhibitior | - | 0.5870 | 58.70% |
| P-glycoprotein inhibitior | - | 0.8266 | 82.66% |
| P-glycoprotein substrate | + | 0.7244 | 72.44% |
| CYP3A4 substrate | + | 0.5817 | 58.17% |
| CYP2C9 substrate | + | 0.6072 | 60.72% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | - | 0.7805 | 78.05% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.6677 | 66.77% |
| CYP2D6 inhibition | - | 0.8458 | 84.58% |
| CYP1A2 inhibition | - | 0.5831 | 58.31% |
| CYP2C8 inhibition | - | 0.7632 | 76.32% |
| CYP inhibitory promiscuity | - | 0.8288 | 82.88% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6541 | 65.41% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9936 | 99.36% |
| Skin irritation | - | 0.7922 | 79.22% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5315 | 53.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5997 | 59.97% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6649 | 66.49% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | III | 0.6514 | 65.14% |
| Estrogen receptor binding | + | 0.6090 | 60.90% |
| Androgen receptor binding | + | 0.7068 | 70.68% |
| Thyroid receptor binding | - | 0.5930 | 59.30% |
| Glucocorticoid receptor binding | + | 0.5742 | 57.42% |
| Aromatase binding | + | 0.5448 | 54.48% |
| PPAR gamma | - | 0.4851 | 48.51% |
| Honey bee toxicity | - | 0.8840 | 88.40% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7933 | 79.33% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.45% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.47% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.15% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.79% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.64% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.82% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.83% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.35% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.77% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.67% | 97.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.69% | 98.46% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.22% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.13% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583370 |
| LOTUS | LTS0132440 |
| wikiData | Q75059693 |