1-(1,7-Dihydroxy-9-oxoxanthen-2-yl)-2,8-dihydroxyxanthen-9-one
| Internal ID | 28be7775-faa5-455f-a167-061678602cd3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1-(1,7-dihydroxy-9-oxoxanthen-2-yl)-2,8-dihydroxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H14O8/c27-11-4-7-16-13(10-11)25(31)23-19(33-16)8-5-12(24(23)30)20-15(29)6-9-18-22(20)26(32)21-14(28)2-1-3-17(21)34-18/h1-10,27-30H |
| InChI Key | UXDQDXXZVIQLOK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H14O8 |
| Molecular Weight | 454.40 g/mol |
| Exact Mass | 454.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.8958 | 89.58% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8894 | 88.94% |
| OATP2B1 inhibitior | + | 0.5770 | 57.70% |
| OATP1B1 inhibitior | + | 0.7640 | 76.40% |
| OATP1B3 inhibitior | + | 0.9606 | 96.06% |
| MATE1 inhibitior | + | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6983 | 69.83% |
| P-glycoprotein inhibitior | - | 0.6449 | 64.49% |
| P-glycoprotein substrate | - | 0.6244 | 62.44% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 0.6443 | 64.43% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.7477 | 74.77% |
| CYP2C9 inhibition | + | 0.9705 | 97.05% |
| CYP2C19 inhibition | + | 0.6932 | 69.32% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | + | 0.6580 | 65.80% |
| CYP2C8 inhibition | + | 0.6308 | 63.08% |
| CYP inhibitory promiscuity | - | 0.6173 | 61.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.6757 | 67.57% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | + | 0.5251 | 52.51% |
| Skin irritation | + | 0.5432 | 54.32% |
| Skin corrosion | - | 0.9737 | 97.37% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7210 | 72.10% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9171 | 91.71% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6074 | 60.74% |
| Acute Oral Toxicity (c) | II | 0.6358 | 63.58% |
| Estrogen receptor binding | + | 0.9073 | 90.73% |
| Androgen receptor binding | + | 0.9076 | 90.76% |
| Thyroid receptor binding | + | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | + | 0.8113 | 81.13% |
| Aromatase binding | + | 0.5977 | 59.77% |
| PPAR gamma | + | 0.8488 | 84.88% |
| Honey bee toxicity | - | 0.8799 | 87.99% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 98.40% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.25% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.01% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.34% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.05% | 99.23% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.21% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.80% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.53% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.43% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.24% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.28% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.71% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162984746 |
| LOTUS | LTS0063990 |
| wikiData | Q104396350 |