3-[2-(4,8-Dihydroxy-2-propyl-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde
| Internal ID | edcee7c6-ba9b-4a8f-94e0-8949e67029ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[2-(4,8-dihydroxy-2-propyl-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O8/c1-5-7-15(18-11-19(27)25(24(31)32-18)20(33-25)8-6-2)22(29)16-10-14(9-13(3)4)21(28)17(12-26)23(16)30/h10,12-13,15,18-20,24,27-28,30-31H,5-9,11H2,1-4H3 |
| InChI Key | WKPAVBSEDKWLQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O8 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[2-(4,8-Dihydroxy-2-propyl-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/5ffbe230-864c-11ee-b62d-93399b39a8d1.jpg "2D Structure of 3-[2-(4,8-Dihydroxy-2-propyl-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8198 | 81.98% |
| Caco-2 | - | 0.6936 | 69.36% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8065 | 80.65% |
| OATP1B3 inhibitior | + | 0.8144 | 81.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5924 | 59.24% |
| P-glycoprotein inhibitior | - | 0.5745 | 57.45% |
| P-glycoprotein substrate | + | 0.5221 | 52.21% |
| CYP3A4 substrate | + | 0.6341 | 63.41% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.5700 | 57.00% |
| CYP2C9 inhibition | - | 0.8220 | 82.20% |
| CYP2C19 inhibition | - | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | - | 0.8091 | 80.91% |
| CYP2C8 inhibition | + | 0.4783 | 47.83% |
| CYP inhibitory promiscuity | - | 0.9622 | 96.22% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6528 | 65.28% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.7418 | 74.18% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5765 | 57.65% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6189 | 61.89% |
| skin sensitisation | - | 0.8409 | 84.09% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7201 | 72.01% |
| Acute Oral Toxicity (c) | III | 0.5360 | 53.60% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | + | 0.6729 | 67.29% |
| Thyroid receptor binding | - | 0.4942 | 49.42% |
| Glucocorticoid receptor binding | + | 0.7673 | 76.73% |
| Aromatase binding | + | 0.6648 | 66.48% |
| PPAR gamma | + | 0.6106 | 61.06% |
| Honey bee toxicity | - | 0.7364 | 73.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.28% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.91% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.59% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.53% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.09% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.42% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.33% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.68% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.41% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.84% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.82% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.68% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.61% | 98.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.03% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.74% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.32% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 59110699 |
| LOTUS | LTS0007063 |
| wikiData | Q104200306 |