4a,8,12a,12b-Tetrahydroxy-3-methyl-4,5,6,6a-tetrahydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | dffa07b9-ee8b-4060-affb-9e5e77a94443 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 4a,8,12a,12b-tetrahydroxy-3-methyl-4,5,6,6a-tetrahydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O7/c1-9-7-13(21)19(26)17(24,8-9)6-5-11-15(22)14-10(3-2-4-12(14)20)16(23)18(11,19)25/h2-4,7,11,20,24-26H,5-6,8H2,1H3 |
| InChI Key | DAGDJQJBYRXGHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4a,8,12a,12b-Tetrahydroxy-3-methyl-4,5,6,6a-tetrahydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/4a812a12b-tetrahydroxy-3-methyl-4566a-tetrahydrobenzoaanthracene-1712-trione.jpg "2D Structure of 4a,8,12a,12b-Tetrahydroxy-3-methyl-4,5,6,6a-tetrahydrobenzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.7559 | 75.59% |
| Blood Brain Barrier | - | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7306 | 73.06% |
| OATP2B1 inhibitior | - | 0.7043 | 70.43% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7015 | 70.15% |
| BSEP inhibitior | - | 0.6520 | 65.20% |
| P-glycoprotein inhibitior | - | 0.9226 | 92.26% |
| P-glycoprotein substrate | - | 0.6075 | 60.75% |
| CYP3A4 substrate | + | 0.6577 | 65.77% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.7694 | 76.94% |
| CYP2C9 inhibition | - | 0.7046 | 70.46% |
| CYP2C19 inhibition | - | 0.7321 | 73.21% |
| CYP2D6 inhibition | - | 0.8847 | 88.47% |
| CYP1A2 inhibition | + | 0.5156 | 51.56% |
| CYP2C8 inhibition | - | 0.7260 | 72.60% |
| CYP inhibitory promiscuity | - | 0.8863 | 88.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5253 | 52.53% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8836 | 88.36% |
| Skin irritation | - | 0.5770 | 57.70% |
| Skin corrosion | - | 0.8860 | 88.60% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7077 | 70.77% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5701 | 57.01% |
| skin sensitisation | - | 0.6672 | 66.72% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.8220 | 82.20% |
| Acute Oral Toxicity (c) | III | 0.5205 | 52.05% |
| Estrogen receptor binding | + | 0.7239 | 72.39% |
| Androgen receptor binding | + | 0.7729 | 77.29% |
| Thyroid receptor binding | + | 0.5320 | 53.20% |
| Glucocorticoid receptor binding | + | 0.7650 | 76.50% |
| Aromatase binding | + | 0.6144 | 61.44% |
| PPAR gamma | + | 0.7588 | 75.88% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 97.40% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.33% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.04% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.57% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.68% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.74% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.04% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.15% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.34% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.44% | 96.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.15% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.16% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.91% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85274803 |
| LOTUS | LTS0188030 |
| wikiData | Q104973524 |