10,17,19-Trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
| Internal ID | efa93aa2-8a2d-4f26-9e93-14816e956205 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O7/c1-9-4-15-16(25-15)8-12(20)3-2-11(19)5-10-6-13(21)7-14(22)17(10)18(23)24-9/h2-3,6-7,9,12,15-16,20-22H,4-5,8H2,1H3 |
| InChI Key | PDABOOGSLAXXJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O7 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10,17,19-Trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b95aa240-8302-11ee-a335-211b630627ce.jpg "2D Structure of 10,17,19-Trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9524 | 95.24% |
| Caco-2 | - | 0.6367 | 63.67% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6659 | 66.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7653 | 76.53% |
| P-glycoprotein inhibitior | - | 0.8120 | 81.20% |
| P-glycoprotein substrate | - | 0.8322 | 83.22% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | + | 0.6160 | 61.60% |
| CYP2C9 inhibition | - | 0.7822 | 78.22% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | - | 0.7735 | 77.35% |
| CYP2C8 inhibition | - | 0.7402 | 74.02% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9230 | 92.30% |
| Carcinogenicity (trinary) | Non-required | 0.5587 | 55.87% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.9162 | 91.62% |
| Skin irritation | - | 0.6365 | 63.65% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5636 | 56.36% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7257 | 72.57% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6154 | 61.54% |
| Acute Oral Toxicity (c) | III | 0.4307 | 43.07% |
| Estrogen receptor binding | + | 0.7698 | 76.98% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | - | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | + | 0.7966 | 79.66% |
| Aromatase binding | + | 0.5905 | 59.05% |
| PPAR gamma | + | 0.6016 | 60.16% |
| Honey bee toxicity | - | 0.8845 | 88.45% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 | 98.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.73% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.71% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.58% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.68% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.75% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.04% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.06% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.80% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.76% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.50% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.56% | 93.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.04% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.00% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.83% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.22% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74218984 |
| LOTUS | LTS0131284 |
| wikiData | Q104194366 |