Dalienxanthone B
| Internal ID | 0a8b6b11-c314-4d92-80c5-e43565ddbc77 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 8-hydroxy-3,4-dimethoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate |
| SMILES (Canonical) | COC1=C(C2=C(C(=C1)C(=O)OC)C(=O)C3=C(C=C(C=C3O2)C(CO)C(CO)O)O)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C(=C1)C(=O)OC)C(=O)C3=C(C=C(C=C3O2)C(CO)C(CO)O)O)OC |
| InChI | InChI=1S/C21H22O10/c1-28-15-6-10(21(27)30-3)16-18(26)17-12(24)4-9(11(7-22)13(25)8-23)5-14(17)31-20(16)19(15)29-2/h4-6,11,13,22-25H,7-8H2,1-3H3 |
| InChI Key | DKOUQCMWADKRSC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O10 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5715 | 57.15% |
| Caco-2 | - | 0.6353 | 63.53% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.4676 | 46.76% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6461 | 64.61% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5482 | 54.82% |
| CYP3A4 substrate | + | 0.5802 | 58.02% |
| CYP2C9 substrate | - | 0.5879 | 58.79% |
| CYP2D6 substrate | - | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.8645 | 86.45% |
| CYP2C9 inhibition | - | 0.9440 | 94.40% |
| CYP2C19 inhibition | - | 0.9141 | 91.41% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.7754 | 77.54% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9352 | 93.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7098 | 70.98% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8685 | 86.85% |
| Skin irritation | - | 0.8565 | 85.65% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | + | 0.5036 | 50.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5181 | 51.81% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | - | 0.5898 | 58.98% |
| skin sensitisation | - | 0.9117 | 91.17% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8724 | 87.24% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | + | 0.8195 | 81.95% |
| Androgen receptor binding | + | 0.6350 | 63.50% |
| Thyroid receptor binding | - | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | + | 0.7631 | 76.31% |
| Aromatase binding | + | 0.6279 | 62.79% |
| PPAR gamma | + | 0.6828 | 68.28% |
| Honey bee toxicity | - | 0.8823 | 88.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.8484 | 84.84% |
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 | 98.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.90% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.21% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.48% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.66% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.84% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.52% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.58% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.77% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.13% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.96% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.84% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.44% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.08% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.42% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.49% | 86.92% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.77% | 96.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.50% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.20% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122232811 |
| LOTUS | LTS0130949 |
| wikiData | Q77511391 |