rel-(+)-(6R,6aS,8S,10R,10aS)-6-Ethyl-2,6,6a,7,8,9,10,10a-octahydro-2-hydroxy-6a,8,10-trimethyl-1H-(2)benzopyrano(4,3-c)pyridin-1-one
| Internal ID | 6f8fdcdc-ca2b-4143-bb71-4dc834427e33 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | (6R,6aS,8S,10R,10aS)-6-ethyl-2-hydroxy-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25NO3/c1-5-13-17(4)9-10(2)8-11(3)15(17)14-12(21-13)6-7-18(20)16(14)19/h6-7,10-11,13,15,20H,5,8-9H2,1-4H3/t10-,11+,13+,15+,17+/m0/s1 |
| InChI Key | KRTBGHXNQMTBCL-MRYGCYLCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H25NO3 |
| Molecular Weight | 291.40 g/mol |
| Exact Mass | 291.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 184031-21-8 |
| 1H-(2)Benzopyrano(4,3-c)pyridin-1-one, 6-ethyl-2,6,6a,7,8,9,10,10a-octahydro-2-hydroxy-6a,8,10-trimethyl-, (6alpha,6aalpha,8beta,10beta,10abeta)-(+)- |
| 1H-(2)Benzopyrano(4,3-c)pyridin-1-one, 6-ethyl-2,6,6a,7,8,9,10,10a-octahydro-2-hydroxy-6a,8,10-trimethyl-, (6R,6aS,8S,10R,10aS)-rel-(+)- |
| CHEMBL5088738 |
| DTXSID10171533 |
| (6R,6aS,8S,10R,10aS)-6-ethyl-2-hydroxy-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one |
| 1H-(2)Benzopyrano(4,3-c)pyridin-1-one, 6-ethyl-2,6,6a,7,8,9,10,10a-oct ahydro-2-hydroxy-6a,8,10-trim |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.8505 | 85.05% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3925 | 39.25% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9268 | 92.68% |
| P-glycoprotein inhibitior | - | 0.7971 | 79.71% |
| P-glycoprotein substrate | - | 0.6779 | 67.79% |
| CYP3A4 substrate | + | 0.5662 | 56.62% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.7816 | 78.16% |
| CYP2C9 inhibition | - | 0.7289 | 72.89% |
| CYP2C19 inhibition | - | 0.5790 | 57.90% |
| CYP2D6 inhibition | - | 0.8720 | 87.20% |
| CYP1A2 inhibition | - | 0.5651 | 56.51% |
| CYP2C8 inhibition | - | 0.8517 | 85.17% |
| CYP inhibitory promiscuity | - | 0.6464 | 64.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5199 | 51.99% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9794 | 97.94% |
| Skin irritation | - | 0.7981 | 79.81% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6949 | 69.49% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5551 | 55.51% |
| skin sensitisation | - | 0.8029 | 80.29% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7178 | 71.78% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | + | 0.7344 | 73.44% |
| Thyroid receptor binding | + | 0.6892 | 68.92% |
| Glucocorticoid receptor binding | + | 0.6350 | 63.50% |
| Aromatase binding | - | 0.5100 | 51.00% |
| PPAR gamma | + | 0.5848 | 58.48% |
| Honey bee toxicity | - | 0.8759 | 87.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9135 | 91.35% |
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 | 97.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.80% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.13% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.82% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.85% | 98.59% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.02% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.91% | 90.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.54% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.40% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.13% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.36% | 94.00% |
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 | 3083500 |
| LOTUS | LTS0071011 |
| wikiData | Q77386191 |