11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione
| Internal ID | ee356028-dfa7-431e-897e-bacd24c5e241 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione |
| SMILES (Canonical) | CC1C2=CC3=C(C(=C2C(=O)O1)O)C(=O)C4=C(C3=O)C=C(C=C4OC)OC |
| SMILES (Isomeric) | CC1C2=CC3=C(C(=C2C(=O)O1)O)C(=O)C4=C(C3=O)C=C(C=C4OC)OC |
| InChI | InChI=1S/C19H14O7/c1-7-9-6-11-14(18(22)15(9)19(23)26-7)17(21)13-10(16(11)20)4-8(24-2)5-12(13)25-3/h4-7,22H,1-3H3 |
| InChI Key | RIIKBAQXZPVQQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14O7 |
| Molecular Weight | 354.30 g/mol |
| Exact Mass | 354.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione](https://plantaedb.com/storage/docs/compounds/2023/11/11-hydroxy-79-dimethoxy-3-methyl-3h-naphtho32-f2benzofuran-1510-trione.jpg "2D Structure of 11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.6551 | 65.51% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7245 | 72.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.8530 | 85.30% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7043 | 70.43% |
| P-glycoprotein inhibitior | - | 0.5227 | 52.27% |
| P-glycoprotein substrate | - | 0.8313 | 83.13% |
| CYP3A4 substrate | + | 0.5843 | 58.43% |
| CYP2C9 substrate | + | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.8551 | 85.51% |
| CYP2C9 inhibition | - | 0.5934 | 59.34% |
| CYP2C19 inhibition | - | 0.8748 | 87.48% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | + | 0.8566 | 85.66% |
| CYP2C8 inhibition | + | 0.4682 | 46.82% |
| CYP inhibitory promiscuity | - | 0.6467 | 64.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.3991 | 39.91% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.5624 | 56.24% |
| Skin irritation | - | 0.8299 | 82.99% |
| Skin corrosion | - | 0.9854 | 98.54% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8252 | 82.52% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.9293 | 92.93% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6524 | 65.24% |
| Acute Oral Toxicity (c) | II | 0.7622 | 76.22% |
| Estrogen receptor binding | + | 0.8134 | 81.34% |
| Androgen receptor binding | - | 0.4814 | 48.14% |
| Thyroid receptor binding | - | 0.5337 | 53.37% |
| Glucocorticoid receptor binding | + | 0.6834 | 68.34% |
| Aromatase binding | + | 0.6406 | 64.06% |
| PPAR gamma | + | 0.5794 | 57.94% |
| Honey bee toxicity | - | 0.8563 | 85.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 97.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.97% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.69% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.82% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.31% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.05% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.80% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.77% | 99.15% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.15% | 96.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.08% | 91.07% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.87% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.72% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11046434 |
| LOTUS | LTS0025656 |
| wikiData | Q104396445 |