(4aS,7S,10aR)-4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde
| Internal ID | 0c67b562-81fb-45bd-8c2a-36addf85d0df |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4aS,7S,10aR)-4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde |
| SMILES (Canonical) | CC1(CCC2C(C(=C)CC1)C(=O)OCC2=CC=CC(C)(C)O)C=O |
| SMILES (Isomeric) | C[C@@]1(CC[C@H]2[C@H](C(=C)CC1)C(=O)OCC2=CC=CC(C)(C)O)C=O |
| InChI | InChI=1S/C20H28O4/c1-14-7-10-20(4,13-21)11-8-16-15(6-5-9-19(2,3)23)12-24-18(22)17(14)16/h5-6,9,13,16-17,23H,1,7-8,10-12H2,2-4H3/t16-,17+,20-/m1/s1 |
| InChI Key | UDXXPMHZVKAWCF-FUHIMQAGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4aS,7S,10aR)-4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/e8ce1ad0-84e1-11ee-be44-cd060649ad28.jpg "2D Structure of (4aS,7S,10aR)-4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | + | 0.5677 | 56.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7891 | 78.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8472 | 84.72% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8948 | 89.48% |
| P-glycoprotein inhibitior | - | 0.6897 | 68.97% |
| P-glycoprotein substrate | - | 0.7135 | 71.35% |
| CYP3A4 substrate | + | 0.6539 | 65.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.6567 | 65.67% |
| CYP2C9 inhibition | - | 0.7803 | 78.03% |
| CYP2C19 inhibition | - | 0.8167 | 81.67% |
| CYP2D6 inhibition | - | 0.8962 | 89.62% |
| CYP1A2 inhibition | - | 0.6531 | 65.31% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7017 | 70.17% |
| Eye corrosion | - | 0.9694 | 96.94% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.5903 | 59.03% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6705 | 67.05% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6167 | 61.67% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6962 | 69.62% |
| Acute Oral Toxicity (c) | III | 0.6700 | 67.00% |
| Estrogen receptor binding | + | 0.5919 | 59.19% |
| Androgen receptor binding | + | 0.6012 | 60.12% |
| Thyroid receptor binding | + | 0.6670 | 66.70% |
| Glucocorticoid receptor binding | + | 0.7154 | 71.54% |
| Aromatase binding | - | 0.7252 | 72.52% |
| PPAR gamma | - | 0.4860 | 48.60% |
| Honey bee toxicity | - | 0.8529 | 85.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.02% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.32% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.78% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.73% | 99.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.02% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.67% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.53% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.49% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.39% | 92.97% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.15% | 97.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.95% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.93% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.91% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.70% | 97.05% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.63% | 96.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.46% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.23% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.15% | 97.14% |
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 | 162851678 |
| LOTUS | LTS0154121 |
| wikiData | Q105270597 |