1-[2,4-Dihydroxy-5-(2-methylpropanoyl)phenyl]-2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-4-methylpentan-1-one
| Internal ID | cb2252b9-fd35-4536-bd58-8fbb6d68b65a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-4-methylpentan-1-one |
| SMILES (Canonical) | CCC1C2(O1)C(CC(OC2O)C(CC(C)C)C(=O)C3=C(C=C(C(=C3)C(=O)C(C)C)O)O)O |
| SMILES (Isomeric) | CCC1C2(O1)C(CC(OC2O)C(CC(C)C)C(=O)C3=C(C=C(C(=C3)C(=O)C(C)C)O)O)O |
| InChI | InChI=1S/C24H34O8/c1-6-20-24(32-20)19(27)10-18(31-23(24)30)15(7-11(2)3)22(29)14-8-13(21(28)12(4)5)16(25)9-17(14)26/h8-9,11-12,15,18-20,23,25-27,30H,6-7,10H2,1-5H3 |
| InChI Key | FWPFZMADMUWTLG-UHFFFAOYSA-N |
| Popularity | 0 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) | 2.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 1-[2,4-Dihydroxy-5-(2-methylpropanoyl)phenyl]-2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-4-methylpentan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/eb86c1d0-8627-11ee-8795-e5e95897e08a.jpg "2D Structure of 1-[2,4-Dihydroxy-5-(2-methylpropanoyl)phenyl]-2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)-4-methylpentan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8180 | 81.80% |
| Caco-2 | - | 0.6908 | 69.08% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6760 | 67.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.8928 | 89.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7864 | 78.64% |
| P-glycoprotein inhibitior | - | 0.5296 | 52.96% |
| P-glycoprotein substrate | + | 0.5628 | 56.28% |
| CYP3A4 substrate | + | 0.5788 | 57.88% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | + | 0.5081 | 50.81% |
| CYP2C9 inhibition | - | 0.8094 | 80.94% |
| CYP2C19 inhibition | - | 0.8545 | 85.45% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.8297 | 82.97% |
| CYP2C8 inhibition | - | 0.6916 | 69.16% |
| CYP inhibitory promiscuity | - | 0.9441 | 94.41% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6175 | 61.75% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7962 | 79.62% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.5939 | 59.39% |
| skin sensitisation | - | 0.8003 | 80.03% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6923 | 69.23% |
| Acute Oral Toxicity (c) | III | 0.5343 | 53.43% |
| Estrogen receptor binding | + | 0.8276 | 82.76% |
| Androgen receptor binding | + | 0.6878 | 68.78% |
| Thyroid receptor binding | + | 0.5764 | 57.64% |
| Glucocorticoid receptor binding | + | 0.8211 | 82.11% |
| Aromatase binding | + | 0.7342 | 73.42% |
| PPAR gamma | + | 0.6381 | 63.81% |
| Honey bee toxicity | - | 0.8402 | 84.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 | 98.36% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.47% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.67% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.16% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.92% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.80% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.41% | 97.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.39% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.99% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.47% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.28% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.16% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12112512 |
| LOTUS | LTS0262167 |
| wikiData | Q104166850 |