Methyl 4-[2-[6-(3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate
| Internal ID | 0bbfec7c-a952-466b-b802-72b05f23f84a |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | methyl 4-[2-[6-(3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O9/c1-16(24(30)32-6)13-14-33-21-15-22(28)35-19(17(21)2)11-9-7-8-10-12-20-23(29)26(4)25(36-20)34-18(3)27(26,5)31/h7-13,15,18,20,23,25,29,31H,14H2,1-6H3 |
| InChI Key | VYFFJGIOFZRTHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O9 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[2-[6-(3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cf96ef00-8469-11ee-bd67-6de5d4eef9c2.jpg "2D Structure of Methyl 4-[2-[6-(3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9440 | 94.40% |
| Caco-2 | - | 0.7432 | 74.32% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6249 | 62.49% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.8701 | 87.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9792 | 97.92% |
| P-glycoprotein inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein substrate | + | 0.6092 | 60.92% |
| CYP3A4 substrate | + | 0.6744 | 67.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.7373 | 73.73% |
| CYP2C9 inhibition | - | 0.6503 | 65.03% |
| CYP2C19 inhibition | - | 0.6526 | 65.26% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.5448 | 54.48% |
| CYP2C8 inhibition | + | 0.6536 | 65.36% |
| CYP inhibitory promiscuity | + | 0.5095 | 50.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9459 | 94.59% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8109 | 81.09% |
| Micronuclear | + | 0.5240 | 52.40% |
| Hepatotoxicity | + | 0.6149 | 61.49% |
| skin sensitisation | - | 0.7293 | 72.93% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7092 | 70.92% |
| Acute Oral Toxicity (c) | III | 0.4642 | 46.42% |
| Estrogen receptor binding | + | 0.7655 | 76.55% |
| Androgen receptor binding | + | 0.6925 | 69.25% |
| Thyroid receptor binding | + | 0.6713 | 67.13% |
| Glucocorticoid receptor binding | + | 0.7232 | 72.32% |
| Aromatase binding | + | 0.5747 | 57.47% |
| PPAR gamma | + | 0.7134 | 71.34% |
| Honey bee toxicity | - | 0.7813 | 78.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 | 99.04% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.60% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.91% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.80% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.77% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.31% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.27% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.92% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.68% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.46% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.31% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.01% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.59% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.44% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.21% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.13% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.95% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163095470 |
| LOTUS | LTS0113827 |
| wikiData | Q104199996 |