(3R)-3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
| Internal ID | a1e6e29b-54e2-451d-bee8-05341291c080 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | (3R)-3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,18,20,23-24H,7-8H2,1H3/t18?,19-/m1/s1 |
| InChI Key | YJLOADGQCXRQCJ-MUMRKEEXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O5 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R)-3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3r-3812-trihydroxy-3-methyl-412-dihydro-2h-benzoaanthracene-17-dione.jpg "2D Structure of (3R)-3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.6212 | 62.12% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8209 | 82.09% |
| OATP2B1 inhibitior | + | 0.5657 | 56.57% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5097 | 50.97% |
| P-glycoprotein inhibitior | - | 0.8852 | 88.52% |
| P-glycoprotein substrate | - | 0.5583 | 55.83% |
| CYP3A4 substrate | + | 0.6674 | 66.74% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8157 | 81.57% |
| CYP3A4 inhibition | - | 0.8295 | 82.95% |
| CYP2C9 inhibition | - | 0.7549 | 75.49% |
| CYP2C19 inhibition | - | 0.8618 | 86.18% |
| CYP2D6 inhibition | - | 0.8328 | 83.28% |
| CYP1A2 inhibition | + | 0.5340 | 53.40% |
| CYP2C8 inhibition | - | 0.7995 | 79.95% |
| CYP inhibitory promiscuity | - | 0.9479 | 94.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8345 | 83.45% |
| Carcinogenicity (trinary) | Non-required | 0.4860 | 48.60% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.6162 | 61.62% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7260 | 72.60% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6800 | 68.00% |
| Acute Oral Toxicity (c) | III | 0.7299 | 72.99% |
| Estrogen receptor binding | + | 0.6412 | 64.12% |
| Androgen receptor binding | + | 0.6341 | 63.41% |
| Thyroid receptor binding | - | 0.6174 | 61.74% |
| Glucocorticoid receptor binding | + | 0.8530 | 85.30% |
| Aromatase binding | - | 0.5207 | 52.07% |
| PPAR gamma | + | 0.8672 | 86.72% |
| Honey bee toxicity | - | 0.8335 | 83.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 | 98.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.50% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.88% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.98% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.85% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.03% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.68% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.06% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.70% | 93.99% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.14% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.12% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.07% | 96.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.98% | 93.40% |
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 | 163115762 |
| LOTUS | LTS0096421 |
| wikiData | Q105349331 |