2-[(3R)-3-hydroxy-3-(5-oxo-2H-furan-3-yl)propylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
| Internal ID | e6dff556-abca-42a2-92a8-9113dc171edf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-[(3R)-3-hydroxy-3-(5-oxo-2H-furan-3-yl)propylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CCC(C2=CC(=O)OC2)O)C=O)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CC[C@H](C2=CC(=O)OC2)O)C=O)C |
| InChI | InChI=1S/C25H36O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23(27)21-15-24(28)29-17-21/h7,11,15-16,23,27H,5-6,8-10,12-14,17H2,1-4H3/t23-/m1/s1 |
| InChI Key | CVXAFDSSBXFDSR-HSZRJFAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[(3R)-3-hydroxy-3-(5-oxo-2H-furan-3-yl)propylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal](https://plantaedb.com/storage/docs/compounds/2023/11/00486e50-8622-11ee-9365-25429e7d2ccf.jpg "2D Structure of 2-[(3R)-3-hydroxy-3-(5-oxo-2H-furan-3-yl)propylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.5468 | 54.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8598 | 85.98% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.7867 | 78.67% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5114 | 51.14% |
| BSEP inhibitior | + | 0.9581 | 95.81% |
| P-glycoprotein inhibitior | + | 0.6352 | 63.52% |
| P-glycoprotein substrate | - | 0.5667 | 56.67% |
| CYP3A4 substrate | + | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.7704 | 77.04% |
| CYP2C9 inhibition | - | 0.7691 | 76.91% |
| CYP2C19 inhibition | - | 0.9155 | 91.55% |
| CYP2D6 inhibition | - | 0.9557 | 95.57% |
| CYP1A2 inhibition | - | 0.8722 | 87.22% |
| CYP2C8 inhibition | - | 0.5700 | 57.00% |
| CYP inhibitory promiscuity | - | 0.9523 | 95.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6221 | 62.21% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | - | 0.5315 | 53.15% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5303 | 53.03% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7954 | 79.54% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6063 | 60.63% |
| Acute Oral Toxicity (c) | III | 0.4721 | 47.21% |
| Estrogen receptor binding | - | 0.5502 | 55.02% |
| Androgen receptor binding | + | 0.6462 | 64.62% |
| Thyroid receptor binding | + | 0.5662 | 56.62% |
| Glucocorticoid receptor binding | + | 0.7286 | 72.86% |
| Aromatase binding | - | 0.5431 | 54.31% |
| PPAR gamma | + | 0.6540 | 65.40% |
| Honey bee toxicity | - | 0.7974 | 79.74% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 | 99.00% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.20% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.94% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.67% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.40% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.93% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.68% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.46% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.03% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.76% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.50% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162845444 |
| LOTUS | LTS0001296 |
| wikiData | Q104971059 |