6,8,10-Trihydroxy-2-methyl-7,12-dioxo-3,4,7,12-tetrahydro-2,5-epoxyanthra[2,3-b]oxepine-5(2H)-carboxylic acid
| Internal ID | 1516a576-d987-487c-abbb-5e7f0ba3d81d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 3,7,9-trihydroxy-17-methyl-5,12-dioxo-16,20-dioxapentacyclo[15.2.1.02,15.04,13.06,11]icosa-2(15),3,6(11),7,9,13-hexaene-1-carboxylic acid |
| SMILES (Canonical) | CC12CCC(O1)(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=O)O |
| SMILES (Isomeric) | CC12CCC(O1)(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=O)O |
| InChI | InChI=1S/C20H14O9/c1-19-2-3-20(29-19,18(26)27)14-11(28-19)6-9-13(17(14)25)16(24)12-8(15(9)23)4-7(21)5-10(12)22/h4-6,21-22,25H,2-3H2,1H3,(H,26,27) |
| InChI Key | VFXZFYHLJCNYMX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H14O9 |
| Molecular Weight | 398.30 g/mol |
| Exact Mass | 398.06378202 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| DTXSID50780108 |
| 6,8,10-Trihydroxy-2-methyl-7,12-dioxo-3,4,7,12-tetrahydro-2,5-epoxyanthra[2,3-b]oxepine-5(2H)-carboxylic acid |
| 3,4,7,12-tetrahydro-6,8,1 0-trihydroxy-2-methyl-7,12-dioxo-2,5-epoxyanthra[2,3-b]oxepin-5(2h)-carboxylic acid |
![2D Structure of 6,8,10-Trihydroxy-2-methyl-7,12-dioxo-3,4,7,12-tetrahydro-2,5-epoxyanthra[2,3-b]oxepine-5(2H)-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4d945fa0-858b-11ee-9a4f-9172ddb48008.jpg "2D Structure of 6,8,10-Trihydroxy-2-methyl-7,12-dioxo-3,4,7,12-tetrahydro-2,5-epoxyanthra[2,3-b]oxepine-5(2H)-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8890 | 88.90% |
| Caco-2 | - | 0.6611 | 66.11% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 0.7053 | 70.53% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.8962 | 89.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.8621 | 86.21% |
| P-glycoprotein inhibitior | - | 0.8326 | 83.26% |
| P-glycoprotein substrate | - | 0.7870 | 78.70% |
| CYP3A4 substrate | + | 0.6167 | 61.67% |
| CYP2C9 substrate | - | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.8713 | 87.13% |
| CYP2C9 inhibition | - | 0.7820 | 78.20% |
| CYP2C19 inhibition | - | 0.7784 | 77.84% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.6281 | 62.81% |
| CYP2C8 inhibition | + | 0.5692 | 56.92% |
| CYP inhibitory promiscuity | - | 0.9284 | 92.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4629 | 46.29% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.5639 | 56.39% |
| Skin irritation | - | 0.6708 | 67.08% |
| Skin corrosion | - | 0.8429 | 84.29% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7395 | 73.95% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6775 | 67.75% |
| Acute Oral Toxicity (c) | III | 0.4070 | 40.70% |
| Estrogen receptor binding | + | 0.8277 | 82.77% |
| Androgen receptor binding | + | 0.7029 | 70.29% |
| Thyroid receptor binding | - | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.6942 | 69.42% |
| Aromatase binding | + | 0.5604 | 56.04% |
| PPAR gamma | + | 0.7949 | 79.49% |
| Honey bee toxicity | - | 0.9084 | 90.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9528 | 95.28% |
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 | 98.67% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.80% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.49% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.79% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.60% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.30% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.65% | 91.49% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.97% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.56% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.92% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.04% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.72% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71355880 |
| LOTUS | LTS0192999 |
| wikiData | Q82743067 |