3,7,8-trihydroxy-3-methyl-4,5-dihydro-2H-benzo[a]anthracene-1,6-dione
| Internal ID | 9d40c039-1c5d-4d40-8da4-f38091d10f6e |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 3,7,8-trihydroxy-3-methyl-4,5-dihydro-2H-benzo[a]anthracene-1,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O5/c1-19(24)7-10-6-13(21)17-11(15(10)14(22)8-19)5-9-3-2-4-12(20)16(9)18(17)23/h2-5,20,23-24H,6-8H2,1H3 |
| InChI Key | MJAYJPZTXHZTLP-UHFFFAOYSA-N |
| Popularity | 0 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 | 1.80 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,7,8-trihydroxy-3-methyl-4,5-dihydro-2H-benzo[a]anthracene-1,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/378-trihydroxy-3-methyl-45-dihydro-2h-benzoaanthracene-16-dione.jpg "2D Structure of 3,7,8-trihydroxy-3-methyl-4,5-dihydro-2H-benzo[a]anthracene-1,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.6968 | 69.68% |
| Blood Brain Barrier | - | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7666 | 76.66% |
| OATP2B1 inhibitior | - | 0.5646 | 56.46% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.7453 | 74.53% |
| P-glycoprotein inhibitior | - | 0.8936 | 89.36% |
| P-glycoprotein substrate | - | 0.7373 | 73.73% |
| CYP3A4 substrate | + | 0.6083 | 60.83% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8558 | 85.58% |
| CYP3A4 inhibition | - | 0.6444 | 64.44% |
| CYP2C9 inhibition | + | 0.5277 | 52.77% |
| CYP2C19 inhibition | - | 0.5955 | 59.55% |
| CYP2D6 inhibition | - | 0.7979 | 79.79% |
| CYP1A2 inhibition | + | 0.5677 | 56.77% |
| CYP2C8 inhibition | - | 0.6539 | 65.39% |
| CYP inhibitory promiscuity | - | 0.6230 | 62.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.5087 | 50.87% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.5671 | 56.71% |
| Skin irritation | - | 0.6483 | 64.83% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6388 | 63.88% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7152 | 71.52% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6480 | 64.80% |
| Acute Oral Toxicity (c) | III | 0.4411 | 44.11% |
| Estrogen receptor binding | + | 0.7997 | 79.97% |
| Androgen receptor binding | - | 0.4882 | 48.82% |
| Thyroid receptor binding | - | 0.5810 | 58.10% |
| Glucocorticoid receptor binding | + | 0.8917 | 89.17% |
| Aromatase binding | + | 0.6418 | 64.18% |
| PPAR gamma | + | 0.9116 | 91.16% |
| Honey bee toxicity | - | 0.9297 | 92.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 98.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.35% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.77% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.78% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.86% | 91.49% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.62% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.51% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.05% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.67% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.60% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.57% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.69% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.64% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.55% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.40% | 94.45% |
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 | 44253485 |
| LOTUS | LTS0142003 |
| wikiData | Q105165323 |