Morakotin A
| Internal ID | 8ccb38b3-09bc-4695-87cb-3867b7f1d79e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,6,8-trihydroxy-2,3-dimethoxyanthracene-9,10-dione |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)OC |
| InChI | InChI=1S/C16H12O7/c1-22-10-5-8-12(15(21)16(10)23-2)14(20)11-7(13(8)19)3-6(17)4-9(11)18/h3-5,17-18,21H,1-2H3 |
| InChI Key | DIXCPMVDDWTHKC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H12O7 |
| Molecular Weight | 316.26 g/mol |
| Exact Mass | 316.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 1,6,8-trihydroxy-2,3-dimethoxyanthracene-9,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | + | 0.8360 | 83.60% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6989 | 69.89% |
| OATP2B1 inhibitior | - | 0.7085 | 70.85% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | + | 0.9036 | 90.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8847 | 88.47% |
| P-glycoprotein inhibitior | - | 0.7787 | 77.87% |
| P-glycoprotein substrate | - | 0.9406 | 94.06% |
| CYP3A4 substrate | + | 0.5107 | 51.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7800 | 78.00% |
| CYP3A4 inhibition | - | 0.6524 | 65.24% |
| CYP2C9 inhibition | + | 0.5754 | 57.54% |
| CYP2C19 inhibition | - | 0.6607 | 66.07% |
| CYP2D6 inhibition | - | 0.6948 | 69.48% |
| CYP1A2 inhibition | + | 0.8581 | 85.81% |
| CYP2C8 inhibition | + | 0.5392 | 53.92% |
| CYP inhibitory promiscuity | - | 0.5358 | 53.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9075 | 90.75% |
| Carcinogenicity (trinary) | Non-required | 0.6173 | 61.73% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | + | 0.8514 | 85.14% |
| Skin irritation | - | 0.5739 | 57.39% |
| Skin corrosion | - | 0.8895 | 88.95% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6475 | 64.75% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5482 | 54.82% |
| skin sensitisation | - | 0.8550 | 85.50% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5868 | 58.68% |
| Acute Oral Toxicity (c) | III | 0.5551 | 55.51% |
| Estrogen receptor binding | + | 0.7433 | 74.33% |
| Androgen receptor binding | - | 0.6078 | 60.78% |
| Thyroid receptor binding | - | 0.4903 | 49.03% |
| Glucocorticoid receptor binding | + | 0.8247 | 82.47% |
| Aromatase binding | + | 0.6225 | 62.25% |
| PPAR gamma | + | 0.6398 | 63.98% |
| Honey bee toxicity | - | 0.8849 | 88.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9701 | 97.01% |
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 | 96.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.96% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.29% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.50% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.79% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.69% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.93% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.60% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.08% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.98% | 96.12% |
| CHEMBL3194 | P02766 | Transthyretin | 82.33% | 90.71% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.00% | 91.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.37% | 96.00% |
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 | 135563937 |
| LOTUS | LTS0226800 |
| wikiData | Q103818434 |