(aR)-2'-methoxyvinaxanthone
| Internal ID | ba1de8a9-e5cc-427f-84ba-206cafa64080 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-2-methoxy-4-oxochromen-3-yl)-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H18O15/c1-7(30)9-4-10-22(34)17-13(5-11(32)23(35)19(17)27(38)39)43-26(10)15(8(2)31)16(9)21-25(37)18-14(44-29(21)42-3)6-12(33)24(36)20(18)28(40)41/h4-6,32-33,35-36H,1-3H3,(H,38,39)(H,40,41) |
| InChI Key | HYNJWQUNCFKEGY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H18O15 |
| Molecular Weight | 606.40 g/mol |
| Exact Mass | 606.06456986 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| CHEMBL448083 |
| 2,3-Dihydroxy-5,7-diacetyl-6-(2-methoxy-4-oxo-5-carboxy-6,7-dihydroxy-4H-1-benzopyran-3-yl)-9-oxo-9H-xanthene-1-carboxylic acid |
| 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-2-methoxy-4-oxochromen-3-yl)-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7097 | 70.97% |
| Caco-2 | - | 0.7975 | 79.75% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6325 | 63.25% |
| OATP2B1 inhibitior | - | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6168 | 61.68% |
| P-glycoprotein inhibitior | + | 0.6461 | 64.61% |
| P-glycoprotein substrate | - | 0.6323 | 63.23% |
| CYP3A4 substrate | + | 0.5534 | 55.34% |
| CYP2C9 substrate | + | 0.6018 | 60.18% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.8504 | 85.04% |
| CYP2C9 inhibition | - | 0.9678 | 96.78% |
| CYP2C19 inhibition | - | 0.9581 | 95.81% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.8478 | 84.78% |
| CYP2C8 inhibition | + | 0.6346 | 63.46% |
| CYP inhibitory promiscuity | - | 0.7961 | 79.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8553 | 85.53% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6471 | 64.71% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5698 | 56.98% |
| skin sensitisation | - | 0.9371 | 93.71% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7478 | 74.78% |
| Acute Oral Toxicity (c) | III | 0.4639 | 46.39% |
| Estrogen receptor binding | + | 0.8329 | 83.29% |
| Androgen receptor binding | + | 0.7360 | 73.60% |
| Thyroid receptor binding | - | 0.5129 | 51.29% |
| Glucocorticoid receptor binding | + | 0.7079 | 70.79% |
| Aromatase binding | - | 0.5117 | 51.17% |
| PPAR gamma | + | 0.6898 | 68.98% |
| Honey bee toxicity | - | 0.8435 | 84.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9432 | 94.32% |
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 | 99.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.64% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.01% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.71% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.18% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.44% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.20% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.84% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.95% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.25% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.85% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.36% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.14% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24879150 |
| LOTUS | LTS0163816 |
| wikiData | Q77422928 |