Rubiginone B2
| Internal ID | fe059512-71fd-4bb5-8cf6-8a334c0385d8 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1 |
| InChI Key | ZUCWNLVDTXGGSU-JTQLQIEISA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C20H16O4 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 130548-10-6 |
| (+)-biginone B2 |
| Ochromycinone methyl ether |
| (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| Benz[a]anthracene-1,7,12(2H)-trione, 3,4-dihydro-8-methoxy-3-methyl-, (3S)- |
| AKOS030241434 |
| J-005825 |
| (S)-8-Methoxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8426 | 84.26% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7996 | 79.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9857 | 98.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8370 | 83.70% |
| P-glycoprotein inhibitior | - | 0.4571 | 45.71% |
| P-glycoprotein substrate | - | 0.5853 | 58.53% |
| CYP3A4 substrate | + | 0.5674 | 56.74% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.7579 | 75.79% |
| CYP3A4 inhibition | - | 0.6517 | 65.17% |
| CYP2C9 inhibition | - | 0.6626 | 66.26% |
| CYP2C19 inhibition | - | 0.6943 | 69.43% |
| CYP2D6 inhibition | - | 0.8671 | 86.71% |
| CYP1A2 inhibition | + | 0.9507 | 95.07% |
| CYP2C8 inhibition | - | 0.9118 | 91.18% |
| CYP inhibitory promiscuity | - | 0.6970 | 69.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8119 | 81.19% |
| Carcinogenicity (trinary) | Non-required | 0.5547 | 55.47% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.8804 | 88.04% |
| Skin irritation | - | 0.8310 | 83.10% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7459 | 74.59% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9175 | 91.75% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.8500 | 85.00% |
| Acute Oral Toxicity (c) | III | 0.4805 | 48.05% |
| Estrogen receptor binding | + | 0.7027 | 70.27% |
| Androgen receptor binding | + | 0.6663 | 66.63% |
| Thyroid receptor binding | - | 0.7748 | 77.48% |
| Glucocorticoid receptor binding | + | 0.6585 | 65.85% |
| Aromatase binding | + | 0.6451 | 64.51% |
| PPAR gamma | + | 0.5378 | 53.78% |
| Honey bee toxicity | - | 0.7815 | 78.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 93.69% | 96.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.70% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.11% | 86.33% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 90.57% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.19% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.57% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.24% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.70% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.39% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.18% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.42% | 91.11% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.09% | 91.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.54% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
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 | 10958178 |
| LOTUS | LTS0068628 |
| wikiData | Q77515841 |