3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-3-methylbutanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde
| Internal ID | 7584be99-c934-4b54-970d-bfbd096ebd21 |
| 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)-3-methylbutanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O9/c1-7-18-25(34-18)17(27)9-16(33-24(25)31)19(11(2)3)22(30)13-8-14(23(32-6)12(4)5)21(29)15(10-26)20(13)28/h8,10-12,16-19,23-24,27-29,31H,7,9H2,1-6H3 |
| InChI Key | RZDDSTARNVCULQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O9 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 9 |
| 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)-3-methylbutanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/c3a57c50-878f-11ee-966f-8dc5b7e05685.jpg "2D Structure of 3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-3-methylbutanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7690 | 76.90% |
| Caco-2 | - | 0.7815 | 78.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6092 | 60.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8133 | 81.33% |
| OATP1B3 inhibitior | + | 0.9055 | 90.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8631 | 86.31% |
| P-glycoprotein inhibitior | - | 0.5662 | 56.62% |
| P-glycoprotein substrate | + | 0.5886 | 58.86% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.6072 | 60.72% |
| CYP2C9 inhibition | - | 0.7676 | 76.76% |
| CYP2C19 inhibition | - | 0.8000 | 80.00% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.8144 | 81.44% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8884 | 88.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9112 | 91.12% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6355 | 63.55% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.5681 | 56.81% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8260 | 82.60% |
| Acute Oral Toxicity (c) | III | 0.5153 | 51.53% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.6618 | 66.18% |
| Thyroid receptor binding | + | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.8029 | 80.29% |
| Aromatase binding | + | 0.7031 | 70.31% |
| PPAR gamma | + | 0.6087 | 60.87% |
| Honey bee toxicity | - | 0.7055 | 70.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8728 | 87.28% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.34% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.99% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.10% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.09% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.79% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.39% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163061307 |
| LOTUS | LTS0021551 |
| wikiData | Q104197077 |