4-[(3R,3aR,6S,6aR)-6-(3-ethyl-4-hydroxy-5-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-ethyl-6-methoxyphenol
| Internal ID | af493b8d-744b-4afd-bb03-6e0039fc520b |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | 4-[(3R,3aR,6S,6aR)-6-(3-ethyl-4-hydroxy-5-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-ethyl-6-methoxyphenol |
| SMILES (Canonical) | CCC1=C(C(=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)CC)OC)O |
| SMILES (Isomeric) | CCC1=C(C(=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)CC)OC)O |
| InChI | InChI=1S/C24H30O6/c1-5-13-7-15(9-19(27-3)21(13)25)23-17-11-30-24(18(17)12-29-23)16-8-14(6-2)22(26)20(10-16)28-4/h7-10,17-18,23-26H,5-6,11-12H2,1-4H3/t17-,18-,23-,24+/m0/s1 |
| InChI Key | ORPAPYNMUNVYJC-BYIOMEFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-[(3R,3aR,6S,6aR)-6-(3-ethyl-4-hydroxy-5-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-ethyl-6-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/6537e860-85df-11ee-9c4d-0576b37101c3.jpg "2D Structure of 4-[(3R,3aR,6S,6aR)-6-(3-ethyl-4-hydroxy-5-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-ethyl-6-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8395 | 83.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8615 | 86.15% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6617 | 66.17% |
| P-glycoprotein inhibitior | + | 0.6942 | 69.42% |
| P-glycoprotein substrate | - | 0.7834 | 78.34% |
| CYP3A4 substrate | - | 0.5110 | 51.10% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | + | 0.4925 | 49.25% |
| CYP3A4 inhibition | - | 0.5933 | 59.33% |
| CYP2C9 inhibition | + | 0.7799 | 77.99% |
| CYP2C19 inhibition | + | 0.7958 | 79.58% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.5367 | 53.67% |
| CYP2C8 inhibition | + | 0.4772 | 47.72% |
| CYP inhibitory promiscuity | + | 0.8508 | 85.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5261 | 52.61% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.7271 | 72.71% |
| Skin irritation | - | 0.8507 | 85.07% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7882 | 78.82% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8097 | 80.97% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8862 | 88.62% |
| Acute Oral Toxicity (c) | III | 0.6465 | 64.65% |
| Estrogen receptor binding | + | 0.8646 | 86.46% |
| Androgen receptor binding | + | 0.7499 | 74.99% |
| Thyroid receptor binding | + | 0.7984 | 79.84% |
| Glucocorticoid receptor binding | + | 0.7211 | 72.11% |
| Aromatase binding | - | 0.5302 | 53.02% |
| PPAR gamma | + | 0.5910 | 59.10% |
| Honey bee toxicity | - | 0.8775 | 87.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.65% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.00% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.67% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.38% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.94% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.81% | 96.61% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.39% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.93% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163073265 |
| LOTUS | LTS0222691 |
| wikiData | Q104667639 |