7,13-Dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione
| Internal ID | 22a9e921-2084-4eea-9afe-f81166abf5f1 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 7,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione |
| SMILES (Canonical) | CC1=CC(=O)C2C(C1)(CCC34C2(O3)C(=O)C5=C(C4=O)C(=CC=C5)O)O |
| SMILES (Isomeric) | CC1=CC(=O)C2C(C1)(CCC34C2(O3)C(=O)C5=C(C4=O)C(=CC=C5)O)O |
| InChI | InChI=1S/C19H16O6/c1-9-7-12(21)14-17(24,8-9)5-6-18-16(23)13-10(3-2-4-11(13)20)15(22)19(14,18)25-18/h2-4,7,14,20,24H,5-6,8H2,1H3 |
| InChI Key | NEXBQCMCKLMADP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O6 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,13-Dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/e668e720-83d2-11ee-9109-15491d8d6413.jpg "2D Structure of 7,13-Dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.6162 | 61.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6996 | 69.96% |
| OATP2B1 inhibitior | - | 0.7190 | 71.90% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7384 | 73.84% |
| BSEP inhibitior | - | 0.8858 | 88.58% |
| P-glycoprotein inhibitior | - | 0.8736 | 87.36% |
| P-glycoprotein substrate | - | 0.6046 | 60.46% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.6699 | 66.99% |
| CYP2C9 inhibition | - | 0.7133 | 71.33% |
| CYP2C19 inhibition | - | 0.6875 | 68.75% |
| CYP2D6 inhibition | - | 0.8712 | 87.12% |
| CYP1A2 inhibition | - | 0.5516 | 55.16% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8376 | 83.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4801 | 48.01% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8365 | 83.65% |
| Skin irritation | - | 0.6626 | 66.26% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8230 | 82.30% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5638 | 56.38% |
| skin sensitisation | - | 0.6898 | 68.98% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6636 | 66.36% |
| Acute Oral Toxicity (c) | III | 0.4504 | 45.04% |
| Estrogen receptor binding | + | 0.7645 | 76.45% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | - | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.7420 | 74.20% |
| Aromatase binding | + | 0.6797 | 67.97% |
| PPAR gamma | + | 0.7869 | 78.69% |
| Honey bee toxicity | - | 0.9140 | 91.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9684 | 96.84% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.17% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.99% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.17% | 94.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.67% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.42% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.19% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.12% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.83% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.97% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.33% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.71% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.37% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.34% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.02% | 93.40% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.56% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163061938 |
| LOTUS | LTS0196003 |
| wikiData | Q104172435 |