1,4,5-Trihydroxy-8-methoxy-2-methylanthracene-9,10-dione
| Internal ID | e5cde99d-7e24-4e4a-b226-c7cd51a927db |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,4,5-trihydroxy-8-methoxy-2-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC(=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)OC)O |
| InChI | InChI=1S/C16H12O6/c1-6-5-8(18)11-13(14(6)19)16(21)12-9(22-2)4-3-7(17)10(12)15(11)20/h3-5,17-19H,1-2H3 |
| InChI Key | TZTLUEBITFLGBR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12O6 |
| Molecular Weight | 300.26 g/mol |
| Exact Mass | 300.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.6947 | 69.47% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8853 | 88.53% |
| OATP2B1 inhibitior | - | 0.7083 | 70.83% |
| OATP1B1 inhibitior | + | 0.9581 | 95.81% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8361 | 83.61% |
| P-glycoprotein inhibitior | - | 0.8548 | 85.48% |
| P-glycoprotein substrate | - | 0.9511 | 95.11% |
| CYP3A4 substrate | - | 0.5748 | 57.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8400 | 84.00% |
| CYP2C9 inhibition | + | 0.5439 | 54.39% |
| CYP2C19 inhibition | - | 0.6249 | 62.49% |
| CYP2D6 inhibition | - | 0.7517 | 75.17% |
| CYP1A2 inhibition | + | 0.9340 | 93.40% |
| CYP2C8 inhibition | - | 0.7314 | 73.14% |
| CYP inhibitory promiscuity | - | 0.5909 | 59.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7829 | 78.29% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | + | 0.8814 | 88.14% |
| Skin irritation | - | 0.6149 | 61.49% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6493 | 64.93% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6680 | 66.80% |
| skin sensitisation | - | 0.9491 | 94.91% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6001 | 60.01% |
| Acute Oral Toxicity (c) | II | 0.6613 | 66.13% |
| Estrogen receptor binding | + | 0.8755 | 87.55% |
| Androgen receptor binding | + | 0.7615 | 76.15% |
| Thyroid receptor binding | - | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | + | 0.8996 | 89.96% |
| Aromatase binding | + | 0.6269 | 62.69% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.46% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.89% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.17% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.21% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.68% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.93% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.98% | 91.49% |
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 | 163050501 |
| LOTUS | LTS0064895 |
| wikiData | Q105268387 |