Dermocybin
| Internal ID | c9e305a7-506d-47d7-a0bb-023429fe2bdb |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,4,5-tetrahydroxy-2-methoxy-7-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O7/c1-5-3-6-8(7(17)4-5)12(19)10-9(11(6)18)14(21)16(23-2)15(22)13(10)20/h3-4,17,20-22H,1-2H3 |
| InChI Key | WZDHOIZUFUBGHK-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C16H12O7 |
| Molecular Weight | 316.26 g/mol |
| Exact Mass | 316.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 7229-69-8 |
| DERMOCYLIN |
| Anthraquinone, 1,3,4,5-tetrahydroxy-2-methoxy-7-methyl- |
| 1,3,4,5-tetrahydroxy-2-methoxy-7-methylanthracene-9,10-dione |
| NSC257450 |
| CHEMBL1973073 |
| 262A24QZT8 |
| NSC-257450 |
| 1,3,4,5-Tetrahydroxy-2-methoxy-7-methyl-9,10-anthracenedione |
| 9,10-Anthracenedione, 1,3,4,5-tetrahydroxy-2-methoxy-7-methyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9509 | 95.09% |
| Caco-2 | + | 0.6055 | 60.55% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6790 | 67.90% |
| OATP2B1 inhibitior | - | 0.7001 | 70.01% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7701 | 77.01% |
| P-glycoprotein inhibitior | - | 0.8639 | 86.39% |
| P-glycoprotein substrate | - | 0.9710 | 97.10% |
| CYP3A4 substrate | - | 0.5411 | 54.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8089 | 80.89% |
| CYP3A4 inhibition | - | 0.7022 | 70.22% |
| CYP2C9 inhibition | - | 0.7641 | 76.41% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.8169 | 81.69% |
| CYP1A2 inhibition | + | 0.8569 | 85.69% |
| CYP2C8 inhibition | - | 0.8169 | 81.69% |
| CYP inhibitory promiscuity | - | 0.7158 | 71.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9075 | 90.75% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.8267 | 82.67% |
| Skin irritation | - | 0.5882 | 58.82% |
| Skin corrosion | - | 0.8530 | 85.30% |
| Ames mutagenesis | + | 0.6736 | 67.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5936 | 59.36% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6805 | 68.05% |
| skin sensitisation | - | 0.8225 | 82.25% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4550 | 45.50% |
| Acute Oral Toxicity (c) | III | 0.5883 | 58.83% |
| Estrogen receptor binding | + | 0.6906 | 69.06% |
| Androgen receptor binding | - | 0.5459 | 54.59% |
| Thyroid receptor binding | - | 0.5902 | 59.02% |
| Glucocorticoid receptor binding | + | 0.7392 | 73.92% |
| Aromatase binding | + | 0.5403 | 54.03% |
| PPAR gamma | + | 0.6459 | 64.59% |
| Honey bee toxicity | - | 0.9287 | 92.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 | 96.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.03% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.13% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.03% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.96% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.67% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.78% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.75% | 91.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.05% | 96.21% |
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 | 72742 |
| LOTUS | LTS0262583 |
| wikiData | Q83100918 |