(1R,2S,5R,7S)-2-[(3aS,4S,7aR)-4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl]-7-fluoro-6-methylidenebicyclo[3.2.1]octane-1-carbaldehyde
| Internal ID | 4a199627-0246-434c-b260-ed239419e2e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,5R,7S)-2-[(3aS,4S,7aR)-4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl]-7-fluoro-6-methylidenebicyclo[3.2.1]octane-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25FO4/c1-11-12-5-6-13(20(9-12,10-22)15(11)21)18(2)7-4-8-19(3)14(18)16(23)25-17(19)24/h10,12-15H,1,4-9H2,2-3H3/t12-,13+,14+,15+,18+,19-,20+/m1/s1 |
| InChI Key | WKCZSMWYYNNWGT-ZQFDCJIWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H25FO4 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.17368744 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5R,7S)-2-[(3aS,4S,7aR)-4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl]-7-fluoro-6-methylidenebicyclo[3.2.1]octane-1-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/b8738270-8310-11ee-9986-8b8798441fc4.jpg "2D Structure of (1R,2S,5R,7S)-2-[(3aS,4S,7aR)-4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl]-7-fluoro-6-methylidenebicyclo[3.2.1]octane-1-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.5907 | 59.07% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4745 | 47.45% |
| OATP2B1 inhibitior | - | 0.8652 | 86.52% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7302 | 73.02% |
| P-glycoprotein inhibitior | - | 0.6930 | 69.30% |
| P-glycoprotein substrate | - | 0.7742 | 77.42% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8387 | 83.87% |
| CYP3A4 inhibition | - | 0.9338 | 93.38% |
| CYP2C9 inhibition | - | 0.7368 | 73.68% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.5799 | 57.99% |
| CYP2C8 inhibition | + | 0.4738 | 47.38% |
| CYP inhibitory promiscuity | - | 0.8979 | 89.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9070 | 90.70% |
| Carcinogenicity (trinary) | Non-required | 0.4861 | 48.61% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.9653 | 96.53% |
| Skin irritation | - | 0.6581 | 65.81% |
| Skin corrosion | - | 0.8991 | 89.91% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7467 | 74.67% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7628 | 76.28% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7270 | 72.70% |
| Acute Oral Toxicity (c) | III | 0.5252 | 52.52% |
| Estrogen receptor binding | + | 0.7215 | 72.15% |
| Androgen receptor binding | + | 0.6732 | 67.32% |
| Thyroid receptor binding | + | 0.6039 | 60.39% |
| Glucocorticoid receptor binding | + | 0.6889 | 68.89% |
| Aromatase binding | + | 0.6558 | 65.58% |
| PPAR gamma | + | 0.5904 | 59.04% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.61% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.45% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.29% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.81% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.15% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.10% | 82.69% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.61% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.23% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.15% | 95.38% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.32% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.32% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.14% | 99.23% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.00% | 95.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.68% | 97.05% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.97% | 96.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.43% | 94.78% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.24% | 93.40% |
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 | 163190240 |
| LOTUS | LTS0007247 |
| wikiData | Q105307236 |