6,11-dihydroxy-3,8-dimethoxy-1-methylbenzo[b]xanthene-7,10,12-trione
| Internal ID | 81d92ed1-d93f-4193-8a85-f478cc57e3b9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 6,11-dihydroxy-3,8-dimethoxy-1-methylbenzo[b]xanthene-7,10,12-trione |
| SMILES (Canonical) | CC1=CC(=CC2=C1C(=O)C3=C(C4=C(C(=C3O2)O)C(=O)C(=CC4=O)OC)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C(=O)C3=C(C4=C(C(=C3O2)O)C(=O)C(=CC4=O)OC)O)OC |
| InChI | InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3 |
| InChI Key | ZOQMSOSJEWBMHP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H14O8 |
| Molecular Weight | 382.30 g/mol |
| Exact Mass | 382.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6,11-dihydroxy-3,8-dimethoxy-1-methylbenzo[b]xanthene-7,10,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/611-dihydroxy-38-dimethoxy-1-methylbenzobxanthene-71012-trione.jpg "2D Structure of 6,11-dihydroxy-3,8-dimethoxy-1-methylbenzo[b]xanthene-7,10,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.6472 | 64.72% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6349 | 63.49% |
| OATP2B1 inhibitior | - | 0.7012 | 70.12% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9708 | 97.08% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.5974 | 59.74% |
| P-glycoprotein substrate | - | 0.8555 | 85.55% |
| CYP3A4 substrate | + | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.6176 | 61.76% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.7093 | 70.93% |
| CYP2C9 inhibition | - | 0.7887 | 78.87% |
| CYP2C19 inhibition | + | 0.5515 | 55.15% |
| CYP2D6 inhibition | - | 0.7725 | 77.25% |
| CYP1A2 inhibition | + | 0.8656 | 86.56% |
| CYP2C8 inhibition | + | 0.5635 | 56.35% |
| CYP inhibitory promiscuity | + | 0.6939 | 69.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4963 | 49.63% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.4942 | 49.42% |
| Skin irritation | - | 0.7109 | 71.09% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6826 | 68.26% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8656 | 86.56% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5555 | 55.55% |
| Acute Oral Toxicity (c) | II | 0.5621 | 56.21% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | - | 0.5999 | 59.99% |
| Glucocorticoid receptor binding | + | 0.7696 | 76.96% |
| Aromatase binding | + | 0.5192 | 51.92% |
| PPAR gamma | + | 0.8090 | 80.90% |
| Honey bee toxicity | - | 0.8388 | 83.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 98.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.41% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.89% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.71% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.47% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.57% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.01% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.33% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.84% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.02% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.89% | 92.68% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.09% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.94% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.87% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.20% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.76% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.41% | 94.42% |
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 | 5281730 |
| LOTUS | LTS0019518 |
| wikiData | Q27105942 |