6-[2,4-Bis[4-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)buta-1,3-dienyl]-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)cyclobutyl]-4-methoxy-5-methylpyran-2-one
| Internal ID | e74313df-dc89-4766-bb02-76df6ca2eb3b |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 6-[2,4-bis[4-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)buta-1,3-dienyl]-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)cyclobutyl]-4-methoxy-5-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H60O14/c1-11-31-45(7,51)43(5)39(49)27(55-41(43)57-31)19-15-13-17-25-35(37-23(3)29(53-9)21-33(47)59-37)26(36(25)38-24(4)30(54-10)22-34(48)60-38)18-14-16-20-28-40(50)44(6)42(56-28)58-32(12-2)46(44,8)52/h13-22,25-28,31-32,35-36,39-42,49-52H,11-12H2,1-10H3 |
| InChI Key | ILMKRUCNFZCNDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H60O14 |
| Molecular Weight | 837.00 g/mol |
| Exact Mass | 836.39830658 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 6-[2,4-Bis[4-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)buta-1,3-dienyl]-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)cyclobutyl]-4-methoxy-5-methylpyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/93e93640-8073-11ee-a6a9-b5ee7d5db1e9.jpg "2D Structure of 6-[2,4-Bis[4-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)buta-1,3-dienyl]-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)cyclobutyl]-4-methoxy-5-methylpyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.8557 | 85.57% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6188 | 61.88% |
| OATP2B1 inhibitior | - | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | - | 0.2559 | 25.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9541 | 95.41% |
| P-glycoprotein inhibitior | + | 0.7521 | 75.21% |
| P-glycoprotein substrate | + | 0.5514 | 55.14% |
| CYP3A4 substrate | + | 0.6086 | 60.86% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.6499 | 64.99% |
| CYP2C9 inhibition | - | 0.7274 | 72.74% |
| CYP2C19 inhibition | - | 0.8026 | 80.26% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.8768 | 87.68% |
| CYP2C8 inhibition | + | 0.5667 | 56.67% |
| CYP inhibitory promiscuity | - | 0.5578 | 55.78% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4673 | 46.73% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9032 | 90.32% |
| Skin irritation | - | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8703 | 87.03% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7099 | 70.99% |
| Acute Oral Toxicity (c) | III | 0.3626 | 36.26% |
| Estrogen receptor binding | + | 0.7855 | 78.55% |
| Androgen receptor binding | + | 0.7610 | 76.10% |
| Thyroid receptor binding | + | 0.6314 | 63.14% |
| Glucocorticoid receptor binding | + | 0.7084 | 70.84% |
| Aromatase binding | + | 0.6023 | 60.23% |
| PPAR gamma | + | 0.7535 | 75.35% |
| Honey bee toxicity | - | 0.7988 | 79.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5066 | 50.66% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 97.51% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.88% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.24% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.30% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.39% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.65% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.54% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.17% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.01% | 97.25% |
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 | 162929704 |
| LOTUS | LTS0124647 |
| wikiData | Q104168901 |