1-[3-Acetyl-2,4-dihydroxy-5-(2-methylpropyl)phenyl]-2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentan-1-one
| Internal ID | 3c24d534-9bb5-42b7-9672-ec6578699897 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-[3-acetyl-2,4-dihydroxy-5-(2-methylpropyl)phenyl]-2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O8/c1-6-8-15(17-11-18(27)25(24(31)32-17)19(7-2)33-25)22(29)16-10-14(9-12(3)4)21(28)20(13(5)26)23(16)30/h10,12,15,17-19,24,27-28,30-31H,6-9,11H2,1-5H3 |
| InChI Key | LIQGTIOZHQFVPU-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 | 4.10 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 1-[3-Acetyl-2,4-dihydroxy-5-(2-methylpropyl)phenyl]-2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2097bd40-8529-11ee-afa4-a1da0ba78006.jpg "2D Structure of 1-[3-Acetyl-2,4-dihydroxy-5-(2-methylpropyl)phenyl]-2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8198 | 81.98% |
| Caco-2 | - | 0.6909 | 69.09% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.8144 | 81.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5264 | 52.64% |
| P-glycoprotein inhibitior | - | 0.5314 | 53.14% |
| P-glycoprotein substrate | - | 0.5261 | 52.61% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| 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 | - | 0.5588 | 55.88% |
| CYP inhibitory promiscuity | - | 0.9622 | 96.22% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6528 | 65.28% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.7418 | 74.18% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4721 | 47.21% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7064 | 70.64% |
| 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 | - | 0.6430 | 64.30% |
| Acute Oral Toxicity (c) | III | 0.5360 | 53.60% |
| Estrogen receptor binding | + | 0.7696 | 76.96% |
| Androgen receptor binding | + | 0.6762 | 67.62% |
| Thyroid receptor binding | - | 0.5303 | 53.03% |
| Glucocorticoid receptor binding | + | 0.7903 | 79.03% |
| Aromatase binding | + | 0.7669 | 76.69% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.7785 | 77.85% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.39% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.48% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.63% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.34% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.80% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.73% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.11% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.53% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.11% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.96% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.63% | 92.88% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.58% | 80.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.31% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.21% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 59110698 |
| LOTUS | LTS0164409 |
| wikiData | Q104170981 |