2,2'-Bis-(7-methyl-1,4,5-trihydroxy-anthracene-9,10-dione)
| Internal ID | 0c71a060-706a-48da-9f4d-cfa987975b7c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,4,5-trihydroxy-7-methyl-2-(1,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H18O10/c1-9-3-13-19(15(31)5-9)29(39)21-17(33)7-11(25(35)23(21)27(13)37)12-8-18(34)22-24(26(12)36)28(38)14-4-10(2)6-16(32)20(14)30(22)40/h3-8,31-36H,1-2H3 |
| InChI Key | FKYSIEDCSTURIB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H18O10 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| 1,4,5-trihydroxy-7-methyl-2-(1,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione |
| RefChem:80695 |
| CHEBI:212614 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.8227 | 82.27% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.9232 | 92.32% |
| OATP2B1 inhibitior | + | 0.5806 | 58.06% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.8556 | 85.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7870 | 78.70% |
| P-glycoprotein inhibitior | - | 0.4465 | 44.65% |
| P-glycoprotein substrate | - | 0.9755 | 97.55% |
| CYP3A4 substrate | - | 0.5965 | 59.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8237 | 82.37% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | + | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.5960 | 59.60% |
| CYP2D6 inhibition | - | 0.8128 | 81.28% |
| CYP1A2 inhibition | + | 0.8617 | 86.17% |
| CYP2C8 inhibition | - | 0.9179 | 91.79% |
| CYP inhibitory promiscuity | - | 0.5920 | 59.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7909 | 79.09% |
| Carcinogenicity (trinary) | Non-required | 0.5588 | 55.88% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.6719 | 67.19% |
| Skin irritation | + | 0.4934 | 49.34% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | + | 0.7156 | 71.56% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7546 | 75.46% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.8430 | 84.30% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5800 | 58.00% |
| Acute Oral Toxicity (c) | III | 0.6273 | 62.73% |
| Estrogen receptor binding | + | 0.8413 | 84.13% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | - | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.6740 | 67.40% |
| Aromatase binding | - | 0.6001 | 60.01% |
| PPAR gamma | + | 0.7016 | 70.16% |
| Honey bee toxicity | - | 0.9466 | 94.66% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 95.81% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.51% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.63% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.68% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.47% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.46% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.14% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.11% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.42% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590475 |
| LOTUS | LTS0009651 |
| wikiData | Q103819093 |