(6R,6As,8R,10S,10aR)-2-hydroxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one
| Internal ID | 1ae18206-5bd9-4ee8-aee7-2bfa7b0a3060 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | (6R,6aS,8R,10S,10aR)-2-hydroxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO3/c1-9-7-10(2)14-13-12(5-6-17(19)15(13)18)20-11(3)16(14,4)8-9/h5-6,9-11,14,19H,7-8H2,1-4H3/t9-,10+,11-,14+,16-/m1/s1 |
| InChI Key | YXWXVUSGNDTEJY-LRXDAGSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO3 |
| Molecular Weight | 277.36 g/mol |
| Exact Mass | 277.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL550026 |
| SCHEMBL20711487 |
| CHEBI:182670 |
| PF-1140 |
| PF1140_120159 |
![2D Structure of (6R,6As,8R,10S,10aR)-2-hydroxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2fdc4d40-8129-11ee-8dee-2f28fecffefd.jpg "2D Structure of (6R,6As,8R,10S,10aR)-2-hydroxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.8362 | 83.62% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4542 | 45.42% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9305 | 93.05% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9536 | 95.36% |
| P-glycoprotein inhibitior | - | 0.8800 | 88.00% |
| P-glycoprotein substrate | - | 0.7864 | 78.64% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8266 | 82.66% |
| CYP3A4 inhibition | - | 0.8935 | 89.35% |
| CYP2C9 inhibition | - | 0.7271 | 72.71% |
| CYP2C19 inhibition | - | 0.5777 | 57.77% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.5210 | 52.10% |
| CYP2C8 inhibition | - | 0.9337 | 93.37% |
| CYP inhibitory promiscuity | - | 0.7527 | 75.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5020 | 50.20% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9794 | 97.94% |
| Skin irritation | - | 0.7943 | 79.43% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6346 | 63.46% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8056 | 80.56% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5960 | 59.60% |
| Estrogen receptor binding | + | 0.7617 | 76.17% |
| Androgen receptor binding | + | 0.7348 | 73.48% |
| Thyroid receptor binding | + | 0.6397 | 63.97% |
| Glucocorticoid receptor binding | - | 0.4652 | 46.52% |
| Aromatase binding | + | 0.5235 | 52.35% |
| PPAR gamma | + | 0.5326 | 53.26% |
| Honey bee toxicity | - | 0.8823 | 88.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8619 | 86.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.35% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.10% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.24% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.81% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.04% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.90% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.41% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.66% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.41% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.20% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.12% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11185008 |
| LOTUS | LTS0271890 |
| wikiData | Q105368260 |