(3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione
| Internal ID | aa49eeea-b21c-4bbc-874d-2096b2639266 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione |
| SMILES (Canonical) | CC1CCCC2C(O2)C(=O)C3=C(CC(=O)O1)C=C(C=C3O)O |
| SMILES (Isomeric) | C[C@H]1CCC[C@@H]2[C@@H](O2)C(=O)C3=C(CC(=O)O1)C=C(C=C3O)O |
| InChI | InChI=1S/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3/t8-,12+,16+/m0/s1 |
| InChI Key | BVDHPBILFRQGEC-FUEZOXIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL3983467 |
| CHEBI:218516 |
| (3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione |
![2D Structure of (3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/edb4bf30-8549-11ee-a4bd-b523ad9845f2.jpg "2D Structure of (3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8560 | 85.60% |
| Caco-2 | + | 0.6951 | 69.51% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6812 | 68.12% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8982 | 89.82% |
| P-glycoprotein inhibitior | - | 0.8484 | 84.84% |
| P-glycoprotein substrate | - | 0.8744 | 87.44% |
| CYP3A4 substrate | + | 0.5568 | 55.68% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.6542 | 65.42% |
| CYP2C9 inhibition | - | 0.8277 | 82.77% |
| CYP2C19 inhibition | - | 0.8202 | 82.02% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.5242 | 52.42% |
| CYP2C8 inhibition | - | 0.7750 | 77.50% |
| CYP inhibitory promiscuity | - | 0.9626 | 96.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.7075 | 70.75% |
| Skin irritation | - | 0.5992 | 59.92% |
| Skin corrosion | - | 0.8693 | 86.93% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5419 | 54.19% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.7745 | 77.45% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7197 | 71.97% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6310 | 63.10% |
| Acute Oral Toxicity (c) | III | 0.4925 | 49.25% |
| Estrogen receptor binding | + | 0.8089 | 80.89% |
| Androgen receptor binding | + | 0.7541 | 75.41% |
| Thyroid receptor binding | - | 0.7266 | 72.66% |
| Glucocorticoid receptor binding | + | 0.6999 | 69.99% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6532 | 65.32% |
| Honey bee toxicity | - | 0.9420 | 94.20% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9166 | 91.66% |
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 | 98.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.94% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.07% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.77% | 94.73% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.00% | 95.62% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.34% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.62% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.15% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.76% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.39% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.93% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.33% | 99.15% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.82% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.17% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.15% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 98050296 |
| LOTUS | LTS0169382 |
| wikiData | Q77566581 |