3-Hydroxy-9-methyl-8,17-dioxatricyclo[12.2.1.05,16]heptadeca-1,3,5(16)-triene-7,12,15-trione
| Internal ID | 4e3bce40-8d30-4a8d-9194-01e33b2ba12d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3-hydroxy-9-methyl-8,17-dioxatricyclo[12.2.1.05,16]heptadeca-1,3,5(16)-triene-7,12,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-8-2-3-10(17)6-13-16(20)15-9(5-14(19)21-8)4-11(18)7-12(15)22-13/h4,7-8,13,18H,2-3,5-6H2,1H3 |
| InChI Key | HIIVTQUVGCJQCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-9-methyl-8,17-dioxatricyclo[12.2.1.05,16]heptadeca-1,3,5(16)-triene-7,12,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-9-methyl-817-dioxatricyclo12210516heptadeca-13516-triene-71215-trione.jpg "2D Structure of 3-Hydroxy-9-methyl-8,17-dioxatricyclo[12.2.1.05,16]heptadeca-1,3,5(16)-triene-7,12,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | + | 0.6467 | 64.67% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8060 | 80.60% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9072 | 90.72% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9068 | 90.68% |
| P-glycoprotein inhibitior | - | 0.8772 | 87.72% |
| P-glycoprotein substrate | - | 0.8155 | 81.55% |
| CYP3A4 substrate | + | 0.5309 | 53.09% |
| CYP2C9 substrate | - | 0.5800 | 58.00% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.8880 | 88.80% |
| CYP2C9 inhibition | - | 0.8526 | 85.26% |
| CYP2C19 inhibition | - | 0.7515 | 75.15% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | + | 0.7548 | 75.48% |
| CYP2C8 inhibition | - | 0.7213 | 72.13% |
| CYP inhibitory promiscuity | - | 0.9599 | 95.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5397 | 53.97% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | - | 0.6999 | 69.99% |
| Skin irritation | - | 0.5929 | 59.29% |
| Skin corrosion | - | 0.8725 | 87.25% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5074 | 50.74% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6743 | 67.43% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5677 | 56.77% |
| Acute Oral Toxicity (c) | III | 0.5177 | 51.77% |
| Estrogen receptor binding | + | 0.6920 | 69.20% |
| Androgen receptor binding | + | 0.7007 | 70.07% |
| Thyroid receptor binding | - | 0.7573 | 75.73% |
| Glucocorticoid receptor binding | + | 0.6013 | 60.13% |
| Aromatase binding | - | 0.5735 | 57.35% |
| PPAR gamma | + | 0.6964 | 69.64% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 | 97.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.45% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.93% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.69% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.53% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.45% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.29% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.31% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.11% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.52% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.23% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.19% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.62% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.53% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.29% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.61% | 96.12% |
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 | 75582460 |
| LOTUS | LTS0026783 |
| wikiData | Q104167894 |