(2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzo[b,d]furan-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid
| Internal ID | 74ed58ad-42c4-4d9f-96e0-8abcd9cf8cb2 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O5/c1-13(11-16(25-2)7-9-20(23)24)10-14-4-3-5-19-21(14)17-12-15(22)6-8-18(17)26-19/h6-12,14,22H,3-5H2,1-2H3,(H,23,24)/b9-7+,13-10+,16-11- |
| InChI Key | LWPQRRAIIWETLD-LUGDWHTQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| SCHEMBL29886336 |
| HY-N14111 |
| TN10460 |
| Q27145623 |
| (2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzo[b,d]furan-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid |
| 1246172-08-6 |
![2D Structure of (2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzo[b,d]furan-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cuevaene-a.jpg "2D Structure of (2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzo[b,d]furan-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.6768 | 67.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8031 | 80.31% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9320 | 93.20% |
| P-glycoprotein inhibitior | + | 0.6881 | 68.81% |
| P-glycoprotein substrate | - | 0.5192 | 51.92% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | + | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | + | 0.7444 | 74.44% |
| CYP2C9 inhibition | - | 0.5470 | 54.70% |
| CYP2C19 inhibition | + | 0.6830 | 68.30% |
| CYP2D6 inhibition | - | 0.6968 | 69.68% |
| CYP1A2 inhibition | + | 0.8734 | 87.34% |
| CYP2C8 inhibition | + | 0.7812 | 78.12% |
| CYP inhibitory promiscuity | + | 0.7763 | 77.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4475 | 44.75% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.8249 | 82.49% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6738 | 67.38% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.7470 | 74.70% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9033 | 90.33% |
| Acute Oral Toxicity (c) | III | 0.3921 | 39.21% |
| Estrogen receptor binding | + | 0.9602 | 96.02% |
| Androgen receptor binding | + | 0.8415 | 84.15% |
| Thyroid receptor binding | + | 0.6403 | 64.03% |
| Glucocorticoid receptor binding | + | 0.9152 | 91.52% |
| Aromatase binding | + | 0.6623 | 66.23% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.8022 | 80.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 99.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.81% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.66% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.21% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.90% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.79% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.94% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.88% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.55% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.62% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.38% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.02% | 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 | 71728450 |
| LOTUS | LTS0019927 |
| wikiData | Q27145623 |