Tolypyridone A
| Internal ID | 1abba03b-b4e3-47f3-a6f4-37c559e24b61 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one |
| SMILES (Canonical) | CC1CC(C2C(C1)C(OC3=C2C(=O)NC=C3C4=CC=C(C=C4)O)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]2[C@@H](C1)[C@H](OC3=C2C(=O)NC=C3C4=CC=C(C=C4)O)C)C |
| InChI | InChI=1S/C21H25NO3/c1-11-8-12(2)18-16(9-11)13(3)25-20-17(10-22-21(24)19(18)20)14-4-6-15(23)7-5-14/h4-7,10-13,16,18,23H,8-9H2,1-3H3,(H,22,24)/t11-,12+,13-,16+,18-/m1/s1 |
| InChI Key | JKHFIPJZPCQUBU-HHQKBZALSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H25NO3 |
| Molecular Weight | 339.40 g/mol |
| Exact Mass | 339.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno(4,3-c)pyridin-1-one |
| (6R,6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one |
| RefChem:190348 |
| (6aR,8R,10S,10aR)-4-(4-hydroxyphenyl)-6,8,10-trimethyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno(4,3-c)pyridin-1-one |
| CHEMBL4744368 |
| CHEBI:203027 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8632 | 86.32% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5664 | 56.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5937 | 59.37% |
| P-glycoprotein inhibitior | - | 0.4323 | 43.23% |
| P-glycoprotein substrate | - | 0.5902 | 59.02% |
| CYP3A4 substrate | + | 0.6078 | 60.78% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8248 | 82.48% |
| CYP3A4 inhibition | - | 0.8657 | 86.57% |
| CYP2C9 inhibition | - | 0.7993 | 79.93% |
| CYP2C19 inhibition | - | 0.5563 | 55.63% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | + | 0.6990 | 69.90% |
| CYP2C8 inhibition | + | 0.5258 | 52.58% |
| CYP inhibitory promiscuity | - | 0.7894 | 78.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6329 | 63.29% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9232 | 92.32% |
| Skin irritation | - | 0.8372 | 83.72% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3721 | 37.21% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5728 | 57.28% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5825 | 58.25% |
| Acute Oral Toxicity (c) | III | 0.5685 | 56.85% |
| Estrogen receptor binding | + | 0.6403 | 64.03% |
| Androgen receptor binding | + | 0.8433 | 84.33% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | + | 0.6971 | 69.71% |
| PPAR gamma | - | 0.5287 | 52.87% |
| Honey bee toxicity | - | 0.7834 | 78.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8649 | 86.49% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.51% | 98.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.03% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.18% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.77% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.19% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.09% | 91.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.78% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.30% | 95.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.31% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.08% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122397576 |
| LOTUS | LTS0032663 |
| wikiData | Q77374894 |