[(2R,3R,3aR,6aR)-5-oxo-3-[(1E)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
| Internal ID | 84576f74-dcc1-465b-ab59-ec2688fa33f1 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [(2R,3R,3aR,6aR)-5-oxo-3-[(1E)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(C2CC(=O)OC2O1)C(=CC3(CCCC(C3)(C)C)C)C=C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H]([C@H]2CC(=O)O[C@H]2O1)/C(=C/[C@]3(CCCC(C3)(C)C)C)/C=C |
| InChI | InChI=1S/C21H30O5/c1-6-14(11-21(5)9-7-8-20(3,4)12-21)17-15-10-16(23)25-18(15)26-19(17)24-13(2)22/h6,11,15,17-19H,1,7-10,12H2,2-5H3/b14-11+/t15-,17+,18+,19+,21-/m1/s1 |
| InChI Key | LKUHGEWOMPMDBN-JVTPXNPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,3aR,6aR)-5-oxo-3-[(1E)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5d8cc8f0-8623-11ee-9d56-8b66f9e84cfe.jpg "2D Structure of [(2R,3R,3aR,6aR)-5-oxo-3-[(1E)-1-[(1S)-1,3,3-trimethylcyclohexyl]buta-1,3-dien-2-yl]-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.5991 | 59.91% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6898 | 68.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8266 | 82.66% |
| OATP1B3 inhibitior | - | 0.5125 | 51.25% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6696 | 66.96% |
| P-glycoprotein inhibitior | - | 0.5867 | 58.67% |
| P-glycoprotein substrate | - | 0.7363 | 73.63% |
| CYP3A4 substrate | + | 0.6727 | 67.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.6682 | 66.82% |
| CYP2C9 inhibition | - | 0.8241 | 82.41% |
| CYP2C19 inhibition | - | 0.7899 | 78.99% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.5716 | 57.16% |
| CYP2C8 inhibition | - | 0.5758 | 57.58% |
| CYP inhibitory promiscuity | - | 0.9217 | 92.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9689 | 96.89% |
| Eye irritation | - | 0.8612 | 86.12% |
| Skin irritation | - | 0.5204 | 52.04% |
| Skin corrosion | - | 0.8531 | 85.31% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4402 | 44.02% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6041 | 60.41% |
| skin sensitisation | - | 0.6582 | 65.82% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | III | 0.5816 | 58.16% |
| Estrogen receptor binding | + | 0.6951 | 69.51% |
| Androgen receptor binding | + | 0.6488 | 64.88% |
| Thyroid receptor binding | + | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.6905 | 69.05% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6795 | 67.95% |
| Honey bee toxicity | - | 0.7359 | 73.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.26% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.16% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.39% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.10% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.00% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.29% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.82% | 91.07% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.71% | 82.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.70% | 97.79% |
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 | 21681059 |
| LOTUS | LTS0189818 |
| wikiData | Q105153288 |