Rubiginone A2
| Internal ID | 012e4b61-5a90-4f2f-a11e-89c46a61220c |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3S,4R)-4-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O5/c1-9-8-13(21)15-11(18(9)22)6-7-12-17(15)20(24)10-4-3-5-14(25-2)16(10)19(12)23/h3-7,9,18,22H,8H2,1-2H3/t9-,18+/m0/s1 |
| InChI Key | MUNUJAJWLPOQBH-NIVTXAMTSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C20H16O5 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Rubiginone A2 |
| Rubiginone A2 |
| Ribiginone A(2) |
| SNA 8073A |
| Sna 8073-A |
| Sna 8073-B |
| 130548-09-3 |
| SNA-8073-A |
| SNA-8073-B |
| 96695-58-8 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5669 | 56.69% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8519 | 85.19% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6789 | 67.89% |
| P-glycoprotein inhibitior | - | 0.7531 | 75.31% |
| P-glycoprotein substrate | - | 0.5686 | 56.86% |
| CYP3A4 substrate | + | 0.5881 | 58.81% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7436 | 74.36% |
| CYP3A4 inhibition | - | 0.7916 | 79.16% |
| CYP2C9 inhibition | - | 0.8208 | 82.08% |
| CYP2C19 inhibition | - | 0.7608 | 76.08% |
| CYP2D6 inhibition | - | 0.8512 | 85.12% |
| CYP1A2 inhibition | + | 0.9388 | 93.88% |
| CYP2C8 inhibition | - | 0.7818 | 78.18% |
| CYP inhibitory promiscuity | - | 0.8735 | 87.35% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8129 | 81.29% |
| Carcinogenicity (trinary) | Non-required | 0.5427 | 54.27% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8427 | 84.27% |
| Skin irritation | - | 0.7549 | 75.49% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6502 | 65.02% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | - | 0.9149 | 91.49% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7565 | 75.65% |
| Acute Oral Toxicity (c) | II | 0.5478 | 54.78% |
| Estrogen receptor binding | + | 0.8330 | 83.30% |
| Androgen receptor binding | + | 0.7090 | 70.90% |
| Thyroid receptor binding | - | 0.8007 | 80.07% |
| Glucocorticoid receptor binding | + | 0.6526 | 65.26% |
| Aromatase binding | + | 0.5591 | 55.91% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.7927 | 79.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 98.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.03% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.54% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.25% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.43% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.99% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.81% | 91.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.70% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.00% | 93.03% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.21% | 94.03% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.38% | 96.86% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.27% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.19% | 93.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.03% | 96.00% |
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 | 126038 |
| LOTUS | LTS0170930 |
| wikiData | Q82885181 |