Vieillardixanthone
| Internal ID | a835e88d-d323-481f-8766-cb42bd7f5a40 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-1-en-2-yl)xanthen-9-one |
| SMILES (Canonical) | CC(C)C(=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC |
| SMILES (Isomeric) | CC(C)C(=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC |
| InChI | InChI=1S/C19H18O6/c1-8(2)9(3)14-13(24-4)7-12(21)15-16(22)10-5-6-11(20)17(23)18(10)25-19(14)15/h5-8,20-21,23H,3H2,1-2,4H3 |
| InChI Key | NSYLWTGDDXBREV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEBI:66367 |
| 1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-1-en-2-yl)-9H-xanthen-9-one |
| CHEMBL462900 |
| 1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-1-en-2-yl)xanthen-9-one |
| Q27134916 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9701 | 97.01% |
| Caco-2 | - | 0.6383 | 63.83% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | + | 0.5695 | 56.95% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9744 | 97.44% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7135 | 71.35% |
| P-glycoprotein inhibitior | - | 0.5349 | 53.49% |
| P-glycoprotein substrate | - | 0.6087 | 60.87% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | + | 0.5194 | 51.94% |
| CYP2C9 inhibition | - | 0.6029 | 60.29% |
| CYP2C19 inhibition | + | 0.8330 | 83.30% |
| CYP2D6 inhibition | - | 0.7368 | 73.68% |
| CYP1A2 inhibition | + | 0.8194 | 81.94% |
| CYP2C8 inhibition | - | 0.5996 | 59.96% |
| CYP inhibitory promiscuity | + | 0.7447 | 74.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | + | 0.5537 | 55.37% |
| Skin irritation | - | 0.7397 | 73.97% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | + | 0.5536 | 55.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8082 | 80.82% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7615 | 76.15% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.6018 | 60.18% |
| Estrogen receptor binding | + | 0.7369 | 73.69% |
| Androgen receptor binding | + | 0.7223 | 72.23% |
| Thyroid receptor binding | + | 0.7469 | 74.69% |
| Glucocorticoid receptor binding | + | 0.8152 | 81.52% |
| Aromatase binding | + | 0.8022 | 80.22% |
| PPAR gamma | + | 0.7989 | 79.89% |
| Honey bee toxicity | - | 0.7945 | 79.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 99.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.93% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.42% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.86% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.40% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.28% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.29% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.06% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.00% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.78% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.08% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.68% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.28% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.83% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.71% | 93.65% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.58% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.33% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.23% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11267860 |
| LOTUS | LTS0039751 |
| wikiData | Q27134916 |