(2S)-8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one
| Internal ID | fc160610-273c-4aa0-b918-75f5fe44ec72 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (2S)-8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O6/c1-8-19(2,3)14-12(24-8)7-11-13(18(14)23-4)15(21)9-5-6-10(20)16(22)17(9)25-11/h5-8,20,22H,1-4H3/t8-/m0/s1 |
| InChI Key | NMOCNJMHIXSVGS-QMMMGPOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S)-8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s-89-dihydroxy-4-methoxy-233-trimethyl-2h-furo32-bxanthen-5-one.jpg "2D Structure of (2S)-8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | + | 0.5857 | 58.57% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8001 | 80.01% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6459 | 64.59% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6013 | 60.13% |
| CYP3A4 substrate | + | 0.6091 | 60.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8099 | 80.99% |
| CYP3A4 inhibition | - | 0.5539 | 55.39% |
| CYP2C9 inhibition | - | 0.8567 | 85.67% |
| CYP2C19 inhibition | + | 0.5945 | 59.45% |
| CYP2D6 inhibition | - | 0.6492 | 64.92% |
| CYP1A2 inhibition | + | 0.6004 | 60.04% |
| CYP2C8 inhibition | + | 0.4760 | 47.60% |
| CYP inhibitory promiscuity | - | 0.5290 | 52.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4116 | 41.16% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | + | 0.5953 | 59.53% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | + | 0.6763 | 67.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6322 | 63.22% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8394 | 83.94% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8993 | 89.93% |
| Acute Oral Toxicity (c) | III | 0.5963 | 59.63% |
| Estrogen receptor binding | + | 0.7060 | 70.60% |
| Androgen receptor binding | + | 0.6687 | 66.87% |
| Thyroid receptor binding | + | 0.7299 | 72.99% |
| Glucocorticoid receptor binding | + | 0.8058 | 80.58% |
| Aromatase binding | + | 0.8189 | 81.89% |
| PPAR gamma | + | 0.7873 | 78.73% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9293 | 92.93% |
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 | 99.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.21% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.83% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.69% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.91% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.57% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.34% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.89% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.87% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.40% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.27% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.33% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.24% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162993482 |
| LOTUS | LTS0246289 |
| wikiData | Q105181890 |