2,3-Dihydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | 3bcd1b36-6324-40fe-afee-8e67e5daefa7 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 2,3-dihydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O6/c1-20(25)8-9-6-7-11-15(13(9)18(23)19(20)24)17(22)10-4-3-5-12(26-2)14(10)16(11)21/h3-7,19,24-25H,8H2,1-2H3 |
| InChI Key | CYUIQPZRYPIJJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O6 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 352.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,3-Dihydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/23-dihydroxy-8-methoxy-3-methyl-24-dihydrobenzoaanthracene-1712-trione.jpg "2D Structure of 2,3-Dihydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7317 | 73.17% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9481 | 94.81% |
| OATP1B3 inhibitior | + | 0.9570 | 95.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7811 | 78.11% |
| P-glycoprotein inhibitior | - | 0.8097 | 80.97% |
| P-glycoprotein substrate | - | 0.5658 | 56.58% |
| CYP3A4 substrate | + | 0.6521 | 65.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7832 | 78.32% |
| CYP3A4 inhibition | - | 0.7414 | 74.14% |
| CYP2C9 inhibition | - | 0.9451 | 94.51% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | + | 0.7097 | 70.97% |
| CYP2C8 inhibition | - | 0.8600 | 86.00% |
| CYP inhibitory promiscuity | - | 0.9722 | 97.22% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9032 | 90.32% |
| Carcinogenicity (trinary) | Non-required | 0.4952 | 49.52% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8622 | 86.22% |
| Skin irritation | - | 0.7136 | 71.36% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5710 | 57.10% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7949 | 79.49% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | + | 0.8802 | 88.02% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | - | 0.5925 | 59.25% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.5660 | 56.60% |
| PPAR gamma | + | 0.7968 | 79.68% |
| Honey bee toxicity | - | 0.7679 | 76.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.34% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.62% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.80% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.74% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.56% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.81% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.69% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.89% | 93.31% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.84% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.90% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.30% | 97.25% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.70% | 96.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.99% | 91.49% |
| CHEMBL240 | Q12809 | HERG | 82.16% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.15% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.80% | 90.17% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.59% | 91.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.40% | 94.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.37% | 96.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162982359 |
| LOTUS | LTS0187996 |
| wikiData | Q105111735 |