1,5,8,11-Tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
| Internal ID | a1f13852-a59a-43e6-af62-23d2d2859f24 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O6/c1-7-4-8-12(22)6-9-15(14(8)13(23)5-7)19(25)17-11(21)3-2-10(20)16(17)18(9)24/h2-3,6-7,13,20-23H,4-5H2,1H3 |
| InChI Key | NXMMIDHKNNDZHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O6 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,5,8,11-Tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/15811-tetrahydroxy-3-methyl-1234-tetrahydrobenzoaanthracene-712-dione.jpg "2D Structure of 1,5,8,11-Tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.7843 | 78.43% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8435 | 84.35% |
| OATP2B1 inhibitior | + | 0.5760 | 57.60% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8056 | 80.56% |
| P-glycoprotein inhibitior | - | 0.8643 | 86.43% |
| P-glycoprotein substrate | - | 0.7009 | 70.09% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.7837 | 78.37% |
| CYP3A4 inhibition | - | 0.8175 | 81.75% |
| CYP2C9 inhibition | - | 0.7738 | 77.38% |
| CYP2C19 inhibition | - | 0.8141 | 81.41% |
| CYP2D6 inhibition | - | 0.7975 | 79.75% |
| CYP1A2 inhibition | + | 0.7458 | 74.58% |
| CYP2C8 inhibition | - | 0.8223 | 82.23% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8045 | 80.45% |
| Carcinogenicity (trinary) | Non-required | 0.5338 | 53.38% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.6375 | 63.75% |
| Skin irritation | - | 0.6029 | 60.29% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | + | 0.7902 | 79.02% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6155 | 61.55% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8789 | 87.89% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5910 | 59.10% |
| Acute Oral Toxicity (c) | III | 0.5306 | 53.06% |
| Estrogen receptor binding | + | 0.5442 | 54.42% |
| Androgen receptor binding | + | 0.6080 | 60.80% |
| Thyroid receptor binding | - | 0.6925 | 69.25% |
| Glucocorticoid receptor binding | + | 0.8089 | 80.89% |
| Aromatase binding | + | 0.5631 | 56.31% |
| PPAR gamma | + | 0.7072 | 70.72% |
| Honey bee toxicity | - | 0.9068 | 90.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.83% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.10% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.45% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.28% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.13% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.69% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.71% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.24% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.05% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.61% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.63% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.06% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.54% | 85.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.38% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587902 |
| LOTUS | LTS0049320 |
| wikiData | Q105187263 |