(3R,4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
| Internal ID | 4f2009cb-577e-40ed-a805-c353c0572159 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3R,4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one |
| SMILES (Canonical) | CCOC1C2=C(C(=O)O1)C3(CCCC(C3CC2O)(C)C)C |
| SMILES (Isomeric) | CCO[C@H]1C2=C(C(=O)O1)[C@]3(CCCC([C@@H]3C[C@@H]2O)(C)C)C |
| InChI | InChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3/t10-,11-,15+,17-/m0/s1 |
| InChI Key | WWHZNPIYQAOPQX-WPQODPODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3R,4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/8d0037f0-86b4-11ee-b392-eb63bba5651d.jpg "2D Structure of (3R,4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8295 | 82.95% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6990 | 69.90% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5248 | 52.48% |
| P-glycoprotein inhibitior | - | 0.7544 | 75.44% |
| P-glycoprotein substrate | - | 0.8855 | 88.55% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.6416 | 64.16% |
| CYP2C9 inhibition | - | 0.6052 | 60.52% |
| CYP2C19 inhibition | - | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.8808 | 88.08% |
| CYP1A2 inhibition | - | 0.8335 | 83.35% |
| CYP2C8 inhibition | - | 0.6155 | 61.55% |
| CYP inhibitory promiscuity | - | 0.7692 | 76.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5666 | 56.66% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.7342 | 73.42% |
| Skin irritation | - | 0.5304 | 53.04% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7060 | 70.60% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5371 | 53.71% |
| skin sensitisation | - | 0.8134 | 81.34% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5727 | 57.27% |
| Acute Oral Toxicity (c) | III | 0.6832 | 68.32% |
| Estrogen receptor binding | + | 0.6291 | 62.91% |
| Androgen receptor binding | + | 0.6041 | 60.41% |
| Thyroid receptor binding | + | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | + | 0.5921 | 59.21% |
| Aromatase binding | - | 0.7623 | 76.23% |
| PPAR gamma | + | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.8096 | 80.96% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.11% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.23% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.40% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.97% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.57% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.91% | 96.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.80% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.02% | 94.75% |
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 | 162965766 |
| LOTUS | LTS0224470 |
| wikiData | Q105314039 |