11-hydroxy-7,9-dimethoxy-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione
| Internal ID | 8f4ebd43-3ff6-4efd-a872-414d1da472f7 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 11-hydroxy-7,9-dimethoxy-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C4COC(=O)C4=C3O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C4COC(=O)C4=C3O |
| InChI | InChI=1S/C18H12O7/c1-23-8-4-10-13(11(5-8)24-2)17(21)14-9(15(10)19)3-7-6-25-18(22)12(7)16(14)20/h3-5,20H,6H2,1-2H3 |
| InChI Key | CZVKFBTUPSEGIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H12O7 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 11-hydroxy-7,9-dimethoxy-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione](https://plantaedb.com/storage/docs/compounds/2023/11/11-hydroxy-79-dimethoxy-3h-naphtho32-f2benzofuran-1510-trione.jpg "2D Structure of 11-hydroxy-7,9-dimethoxy-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.7545 | 75.45% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7610 | 76.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6425 | 64.25% |
| P-glycoprotein inhibitior | - | 0.6512 | 65.12% |
| P-glycoprotein substrate | - | 0.8489 | 84.89% |
| CYP3A4 substrate | + | 0.5471 | 54.71% |
| CYP2C9 substrate | - | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.8363 | 83.63% |
| CYP3A4 inhibition | - | 0.7489 | 74.89% |
| CYP2C9 inhibition | + | 0.9481 | 94.81% |
| CYP2C19 inhibition | + | 0.5415 | 54.15% |
| CYP2D6 inhibition | - | 0.7676 | 76.76% |
| CYP1A2 inhibition | + | 0.7828 | 78.28% |
| CYP2C8 inhibition | - | 0.7782 | 77.82% |
| CYP inhibitory promiscuity | + | 0.5830 | 58.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5510 | 55.10% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | + | 0.5243 | 52.43% |
| Skin irritation | - | 0.8126 | 81.26% |
| Skin corrosion | - | 0.9751 | 97.51% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7681 | 76.81% |
| Micronuclear | + | 0.7674 | 76.74% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6769 | 67.69% |
| Acute Oral Toxicity (c) | II | 0.5792 | 57.92% |
| Estrogen receptor binding | + | 0.8543 | 85.43% |
| Androgen receptor binding | + | 0.5991 | 59.91% |
| Thyroid receptor binding | - | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.7845 | 78.45% |
| Aromatase binding | + | 0.7444 | 74.44% |
| PPAR gamma | + | 0.7061 | 70.61% |
| Honey bee toxicity | - | 0.8969 | 89.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 | 98.40% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 94.63% | 98.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.98% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.32% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.94% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.78% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.52% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.28% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.18% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.41% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.57% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.92% | 91.49% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.12% | 91.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.59% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.23% | 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 | 14654201 |
| LOTUS | LTS0247987 |
| wikiData | Q104973206 |