3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-3-methylpentanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde
| Internal ID | 8d650492-8395-418b-a6c7-5abab73d3dfb |
| 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-methylpentanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O9/c1-7-13(5)20(17-10-18(28)26(25(32)34-17)19(8-2)35-26)23(31)14-9-15(24(33-6)12(3)4)22(30)16(11-27)21(14)29/h9,11-13,17-20,24-25,28-30,32H,7-8,10H2,1-6H3 |
| InChI Key | UFVCWEFDMPXWPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O9 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-3-methylpentanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/aabdc880-8107-11ee-8050-a18d7e8c0ac6.jpg "2D Structure of 3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-3-methylpentanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7891 | 78.91% |
| Caco-2 | - | 0.7602 | 76.02% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5938 | 59.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8008 | 80.08% |
| OATP1B3 inhibitior | + | 0.8937 | 89.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7630 | 76.30% |
| P-glycoprotein inhibitior | - | 0.5102 | 51.02% |
| P-glycoprotein substrate | + | 0.6023 | 60.23% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | + | 0.5175 | 51.75% |
| CYP2C9 inhibition | - | 0.7635 | 76.35% |
| CYP2C19 inhibition | - | 0.8108 | 81.08% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | - | 0.7817 | 78.17% |
| CYP2C8 inhibition | + | 0.5521 | 55.21% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6048 | 60.48% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5718 | 57.18% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.5806 | 58.06% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8447 | 84.47% |
| Acute Oral Toxicity (c) | III | 0.4998 | 49.98% |
| Estrogen receptor binding | + | 0.8168 | 81.68% |
| Androgen receptor binding | + | 0.6954 | 69.54% |
| Thyroid receptor binding | + | 0.6232 | 62.32% |
| Glucocorticoid receptor binding | + | 0.8113 | 81.13% |
| Aromatase binding | + | 0.7407 | 74.07% |
| PPAR gamma | + | 0.6429 | 64.29% |
| Honey bee toxicity | - | 0.7163 | 71.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9327 | 93.27% |
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 | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.99% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.22% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.86% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.81% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.02% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.56% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.96% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.17% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.60% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.26% | 95.50% |
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 | 163061259 |
| LOTUS | LTS0020835 |
| wikiData | Q104198171 |