5,6-Dihydroxy-1-methoxyxanthen-9-one
| Internal ID | 75f5bafa-fcd5-434e-acee-ab8571c2636f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 5,6-dihydroxy-1-methoxyxanthen-9-one |
| SMILES (Canonical) | COC1=CC=CC2=C1C(=O)C3=C(O2)C(=C(C=C3)O)O |
| SMILES (Isomeric) | COC1=CC=CC2=C1C(=O)C3=C(O2)C(=C(C=C3)O)O |
| InChI | InChI=1S/C14H10O5/c1-18-9-3-2-4-10-11(9)12(16)7-5-6-8(15)13(17)14(7)19-10/h2-6,15,17H,1H3 |
| InChI Key | JYMDNZXWINHRPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H10O5 |
| Molecular Weight | 258.23 g/mol |
| Exact Mass | 258.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9448 | 94.48% |
| Caco-2 | - | 0.6636 | 66.36% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7176 | 71.76% |
| OATP2B1 inhibitior | - | 0.5786 | 57.86% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 1.0000 | 100.00% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7313 | 73.13% |
| P-glycoprotein inhibitior | - | 0.7851 | 78.51% |
| P-glycoprotein substrate | - | 0.8017 | 80.17% |
| CYP3A4 substrate | + | 0.5248 | 52.48% |
| CYP2C9 substrate | - | 0.8397 | 83.97% |
| CYP2D6 substrate | - | 0.7876 | 78.76% |
| CYP3A4 inhibition | - | 0.7681 | 76.81% |
| CYP2C9 inhibition | - | 0.8896 | 88.96% |
| CYP2C19 inhibition | - | 0.5820 | 58.20% |
| CYP2D6 inhibition | - | 0.8589 | 85.89% |
| CYP1A2 inhibition | + | 0.9796 | 97.96% |
| CYP2C8 inhibition | - | 0.6555 | 65.55% |
| CYP inhibitory promiscuity | - | 0.5398 | 53.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5599 | 55.99% |
| Eye corrosion | - | 0.9632 | 96.32% |
| Eye irritation | + | 0.7856 | 78.56% |
| Skin irritation | - | 0.5421 | 54.21% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7830 | 78.30% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8982 | 89.82% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5617 | 56.17% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.9105 | 91.05% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.9132 | 91.32% |
| Aromatase binding | + | 0.8870 | 88.70% |
| PPAR gamma | + | 0.7735 | 77.35% |
| Honey bee toxicity | - | 0.9094 | 90.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8510 | 85.10% |
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 | 98.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.39% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.97% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.17% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.64% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.55% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.92% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.60% | 93.99% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.40% | 94.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.43% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.10% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.80% | 98.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.23% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
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 | 20981074 |
| LOTUS | LTS0253104 |
| wikiData | Q105137098 |