(2S)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]pentan-1-one
| Internal ID | 7ac993cb-5364-441d-afb6-e95626ee1128 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2S)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]pentan-1-one |
| SMILES (Canonical) | CCCC(C1CC(C2(C(O2)CC)C(O1)O)O)C(=O)C3=C(C=C(C(=C3)C(=O)C(C)C)O)O |
| SMILES (Isomeric) | CCC[C@@H]([C@H]1C[C@H]([C@]2([C@@H](O2)CC)[C@@H](O1)O)O)C(=O)C3=C(C=C(C(=C3)C(=O)C(C)C)O)O |
| InChI | InChI=1S/C23H32O8/c1-5-7-12(17-10-18(26)23(22(29)30-17)19(6-2)31-23)21(28)14-8-13(20(27)11(3)4)15(24)9-16(14)25/h8-9,11-12,17-19,22,24-26,29H,5-7,10H2,1-4H3/t12-,17+,18+,19-,22+,23-/m0/s1 |
| InChI Key | ZVHCTEUOWHUIMG-HASFOUFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O8 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]pentan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d7f3a410-85b6-11ee-91fb-b3d06be42770.jpg "2D Structure of (2S)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]pentan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7741 | 77.41% |
| Caco-2 | - | 0.6708 | 67.08% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7443 | 74.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8997 | 89.97% |
| OATP1B3 inhibitior | + | 0.8873 | 88.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7313 | 73.13% |
| P-glycoprotein inhibitior | - | 0.6023 | 60.23% |
| P-glycoprotein substrate | - | 0.5432 | 54.32% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.5222 | 52.22% |
| CYP2C9 inhibition | - | 0.8219 | 82.19% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.8213 | 82.13% |
| CYP2C8 inhibition | - | 0.7677 | 76.77% |
| CYP inhibitory promiscuity | - | 0.9515 | 95.15% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | - | 0.7373 | 73.73% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7934 | 79.34% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5314 | 53.14% |
| skin sensitisation | - | 0.8310 | 83.10% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6329 | 63.29% |
| Acute Oral Toxicity (c) | III | 0.5709 | 57.09% |
| Estrogen receptor binding | + | 0.8348 | 83.48% |
| Androgen receptor binding | + | 0.6582 | 65.82% |
| Thyroid receptor binding | + | 0.5697 | 56.97% |
| Glucocorticoid receptor binding | + | 0.8224 | 82.24% |
| Aromatase binding | + | 0.7254 | 72.54% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.8561 | 85.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.74% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.46% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.53% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.79% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.81% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.42% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.13% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.62% | 92.62% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.04% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.36% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.19% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10741577 |
| LOTUS | LTS0269091 |
| wikiData | Q105384298 |