6-[6-(2-Ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one
| Internal ID | ac9543d8-502c-47fa-8eb7-f2044e9d69f6 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 6-[6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one |
| SMILES (Canonical) | CCC1C(C2(C(C(OC2O1)C=CC=CC=CC3=C(C(=CC(=O)O3)OCC=C(C)C)C)O)C)(C)O |
| SMILES (Isomeric) | CCC1C(C2(C(C(OC2O1)C=CC=CC=CC3=C(C(=CC(=O)O3)OCC=C(C)C)C)O)C)(C)O |
| InChI | InChI=1S/C27H36O7/c1-7-22-27(6,30)26(5)24(29)20(33-25(26)34-22)13-11-9-8-10-12-19-18(4)21(16-23(28)32-19)31-15-14-17(2)3/h8-14,16,20,22,24-25,29-30H,7,15H2,1-6H3 |
| InChI Key | XRHRBPSOJYHQQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[6-(2-Ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c4962ec0-82df-11ee-a54e-eb92a887e1f2.jpg "2D Structure of 6-[6-(2-Ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.7285 | 72.85% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7551 | 75.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.8579 | 85.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9801 | 98.01% |
| P-glycoprotein inhibitior | + | 0.7633 | 76.33% |
| P-glycoprotein substrate | + | 0.5066 | 50.66% |
| CYP3A4 substrate | + | 0.6397 | 63.97% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.7593 | 75.93% |
| CYP2C9 inhibition | - | 0.5614 | 56.14% |
| CYP2C19 inhibition | - | 0.5098 | 50.98% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | + | 0.6473 | 64.73% |
| CYP2C8 inhibition | + | 0.6559 | 65.59% |
| CYP inhibitory promiscuity | + | 0.5916 | 59.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | - | 0.7357 | 73.57% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8480 | 84.80% |
| Micronuclear | - | 0.6419 | 64.19% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.7030 | 70.30% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5796 | 57.96% |
| Acute Oral Toxicity (c) | III | 0.6078 | 60.78% |
| Estrogen receptor binding | + | 0.8279 | 82.79% |
| Androgen receptor binding | + | 0.7064 | 70.64% |
| Thyroid receptor binding | + | 0.7255 | 72.55% |
| Glucocorticoid receptor binding | + | 0.7290 | 72.90% |
| Aromatase binding | + | 0.7224 | 72.24% |
| PPAR gamma | + | 0.7290 | 72.90% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5834 | 58.34% |
| Fish aquatic toxicity | + | 0.9706 | 97.06% |
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 | 98.03% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.46% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.21% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.48% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.28% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.22% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.34% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.11% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.78% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.26% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.89% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.62% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.87% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.15% | 95.56% |
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 | 163064050 |
| LOTUS | LTS0045990 |
| wikiData | Q104201272 |