Ruguloxanthone A
| Internal ID | 1b3fc8cc-624d-428b-9592-f24660193281 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | 3-[(1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-2,2-dimethylpropanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O6/c1-12(2)15-10-30-23-13(3)8-17-19(20(23)21(15)28)22(29)18-16(27)7-6-14(24(18)31-17)9-25(4,5)11-26/h6-8,11,15,21,27-28H,1,9-10H2,2-5H3/t15-,21-/m1/s1 |
| InChI Key | JDSJQMDLJSHVII-QVKFZJNVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3-[(1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-2,2-dimethylpropanal |
| 3-((1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano(3,2-a)xanthen-8-yl)-2,2-dimethylpropanal |
| RefChem:180307 |
| 1174549-70-2 |
| CHEMBL1081526 |
| CHEBI:204603 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6413 | 64.13% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7706 | 77.06% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.8656 | 86.56% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8043 | 80.43% |
| P-glycoprotein inhibitior | + | 0.6779 | 67.79% |
| P-glycoprotein substrate | + | 0.5297 | 52.97% |
| CYP3A4 substrate | + | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8121 | 81.21% |
| CYP3A4 inhibition | - | 0.6868 | 68.68% |
| CYP2C9 inhibition | + | 0.7969 | 79.69% |
| CYP2C19 inhibition | + | 0.7077 | 70.77% |
| CYP2D6 inhibition | - | 0.8745 | 87.45% |
| CYP1A2 inhibition | + | 0.7909 | 79.09% |
| CYP2C8 inhibition | + | 0.6278 | 62.78% |
| CYP inhibitory promiscuity | - | 0.5150 | 51.50% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.7049 | 70.49% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8772 | 87.72% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6204 | 62.04% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6629 | 66.29% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6964 | 69.64% |
| Acute Oral Toxicity (c) | III | 0.6704 | 67.04% |
| Estrogen receptor binding | + | 0.6987 | 69.87% |
| Androgen receptor binding | + | 0.7302 | 73.02% |
| Thyroid receptor binding | + | 0.5871 | 58.71% |
| Glucocorticoid receptor binding | + | 0.8620 | 86.20% |
| Aromatase binding | + | 0.7067 | 70.67% |
| PPAR gamma | + | 0.8394 | 83.94% |
| Honey bee toxicity | - | 0.7677 | 76.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.58% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.01% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.49% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.04% | 83.82% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.43% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.23% | 93.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.46% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.36% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.72% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.53% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.30% | 92.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.15% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.50% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44255148 |
| LOTUS | LTS0091937 |
| wikiData | Q77386913 |