7-Ethyl-3',8-dihydroxy-6-methoxyspiro[2,3-dihydronaphthalene-4,5'-oxolane]-1,2'-dione
| Internal ID | dc8ca978-777e-40e0-96c7-7a828bcf170c |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 7-ethyl-3',8-dihydroxy-6-methoxyspiro[2,3-dihydronaphthalene-4,5'-oxolane]-1,2'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O6/c1-3-8-12(21-2)6-9-13(14(8)19)10(17)4-5-16(9)7-11(18)15(20)22-16/h6,11,18-19H,3-5,7H2,1-2H3 |
| InChI Key | PDJSZHDYTSMZSW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-Ethyl-3',8-dihydroxy-6-methoxyspiro[2,3-dihydronaphthalene-4,5'-oxolane]-1,2'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7-ethyl-38-dihydroxy-6-methoxyspiro23-dihydronaphthalene-45-oxolane-12-dione.jpg "2D Structure of 7-Ethyl-3',8-dihydroxy-6-methoxyspiro[2,3-dihydronaphthalene-4,5'-oxolane]-1,2'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.5992 | 59.92% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8115 | 81.15% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8481 | 84.81% |
| OATP1B3 inhibitior | + | 0.8691 | 86.91% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6399 | 63.99% |
| P-glycoprotein inhibitior | - | 0.9158 | 91.58% |
| P-glycoprotein substrate | - | 0.6716 | 67.16% |
| CYP3A4 substrate | + | 0.6080 | 60.80% |
| CYP2C9 substrate | - | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.8288 | 82.88% |
| CYP3A4 inhibition | - | 0.5263 | 52.63% |
| CYP2C9 inhibition | - | 0.6635 | 66.35% |
| CYP2C19 inhibition | - | 0.7410 | 74.10% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.6370 | 63.70% |
| CYP2C8 inhibition | + | 0.5215 | 52.15% |
| CYP inhibitory promiscuity | - | 0.7132 | 71.32% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4925 | 49.25% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.5665 | 56.65% |
| Skin irritation | - | 0.7292 | 72.92% |
| Skin corrosion | - | 0.9074 | 90.74% |
| Ames mutagenesis | - | 0.7623 | 76.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6562 | 65.62% |
| Micronuclear | - | 0.6082 | 60.82% |
| Hepatotoxicity | - | 0.5996 | 59.96% |
| skin sensitisation | - | 0.8843 | 88.43% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7796 | 77.96% |
| Acute Oral Toxicity (c) | II | 0.3866 | 38.66% |
| Estrogen receptor binding | + | 0.6547 | 65.47% |
| Androgen receptor binding | + | 0.6439 | 64.39% |
| Thyroid receptor binding | - | 0.5435 | 54.35% |
| Glucocorticoid receptor binding | + | 0.6906 | 69.06% |
| Aromatase binding | - | 0.6353 | 63.53% |
| PPAR gamma | - | 0.4838 | 48.38% |
| Honey bee toxicity | - | 0.8405 | 84.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.9505 | 95.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.99% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.61% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.44% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.95% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.51% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.64% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.90% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.56% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.41% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.25% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.20% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.68% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.03% | 94.75% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.02% | 98.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163092292 |
| LOTUS | LTS0071053 |
| wikiData | Q104194404 |