8-Benzoyl-2-(1,2-dihydroxyhex-3-enyl)-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
| Internal ID | c6fe21cc-5b7b-4056-b2a3-b6459b047aec |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 8-benzoyl-2-(1,2-dihydroxyhex-3-enyl)-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23NO8/c1-3-4-10-13(23)14(24)15-11(2)16(25)20(30-15)18(27)21(29,22-19(20)28)17(26)12-8-6-5-7-9-12/h4-10,13-14,18,23-24,27,29H,3H2,1-2H3,(H,22,28) |
| InChI Key | BCXXBFMWUYYHIF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H23NO8 |
| Molecular Weight | 417.40 g/mol |
| Exact Mass | 417.14236669 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 8-Benzoyl-2-(1,2-dihydroxyhex-3-enyl)-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/48caa9e0-854b-11ee-a96b-83fc7b2fbed4.jpg "2D Structure of 8-Benzoyl-2-(1,2-dihydroxyhex-3-enyl)-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7815 | 78.15% |
| Caco-2 | - | 0.8254 | 82.54% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5358 | 53.58% |
| OATP2B1 inhibitior | + | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6983 | 69.83% |
| P-glycoprotein inhibitior | - | 0.5880 | 58.80% |
| P-glycoprotein substrate | - | 0.6585 | 65.85% |
| CYP3A4 substrate | + | 0.5760 | 57.60% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.9498 | 94.98% |
| CYP2C9 inhibition | - | 0.7918 | 79.18% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | - | 0.8205 | 82.05% |
| CYP2C8 inhibition | + | 0.5777 | 57.77% |
| CYP inhibitory promiscuity | - | 0.7597 | 75.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.5727 | 57.27% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.7580 | 75.80% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6559 | 65.59% |
| Micronuclear | + | 0.8159 | 81.59% |
| Hepatotoxicity | + | 0.6202 | 62.02% |
| skin sensitisation | - | 0.7891 | 78.91% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8102 | 81.02% |
| Acute Oral Toxicity (c) | III | 0.4873 | 48.73% |
| Estrogen receptor binding | - | 0.4872 | 48.72% |
| Androgen receptor binding | + | 0.5559 | 55.59% |
| Thyroid receptor binding | - | 0.5064 | 50.64% |
| Glucocorticoid receptor binding | + | 0.6369 | 63.69% |
| Aromatase binding | - | 0.4858 | 48.58% |
| PPAR gamma | + | 0.6292 | 62.92% |
| Honey bee toxicity | - | 0.7933 | 79.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6855 | 68.55% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.55% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.87% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.22% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.31% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.87% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.35% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.14% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.08% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.02% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.20% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.62% | 94.73% |
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 | 72807449 |
| LOTUS | LTS0274426 |
| wikiData | Q104923705 |