3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde
| Internal ID | c072948f-5e61-425f-81bd-55c2bfa55a5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O8/c1-5-7-14(17-10-18(26)24(23(30)31-17)19(6-2)32-24)21(28)15-9-13(8-12(3)4)20(27)16(11-25)22(15)29/h9,11-12,14,17-19,23,26-27,29-30H,5-8,10H2,1-4H3 |
| InChI Key | XNPWIHYXMFIXLI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O8 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/1c8ffe00-81e7-11ee-bdbf-e795fb1e0668.jpg "2D Structure of 3-[2-(2-Ethyl-4,8-dihydroxy-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 | - | 0.6903 | 69.03% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8074 | 80.74% |
| OATP1B3 inhibitior | + | 0.8144 | 81.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5339 | 53.39% |
| P-glycoprotein inhibitior | - | 0.5865 | 58.65% |
| P-glycoprotein substrate | - | 0.5204 | 52.04% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| 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 | + | 0.4734 | 47.34% |
| 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 | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.7418 | 74.18% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5496 | 54.96% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6564 | 65.64% |
| skin sensitisation | - | 0.8409 | 84.09% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.5360 | 53.60% |
| Estrogen receptor binding | + | 0.7767 | 77.67% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7796 | 77.96% |
| Aromatase binding | + | 0.7246 | 72.46% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.7537 | 75.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 | 97.31% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.01% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.41% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.63% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.18% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.65% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.22% | 98.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.90% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.24% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.03% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.74% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.17% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.31% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.02% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9824996 |
| LOTUS | LTS0267861 |
| wikiData | Q105331894 |