3,8-dihydroxy-1-methoxy-4-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one
| Internal ID | c681397c-d576-4a00-8ed9-1739f0666e8b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3,8-dihydroxy-1-methoxy-4-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O8/c1-25-13-5-10(22)14(8(6-19)11(23)7-20)18-16(13)17(24)15-9(21)3-2-4-12(15)26-18/h2-5,8,11,19-23H,6-7H2,1H3/t8-,11-/m1/s1 |
| InChI Key | WHNAJPFARNBVDZ-LDYMZIIASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18O8 |
| Molecular Weight | 362.30 g/mol |
| Exact Mass | 362.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3,8-dihydroxy-1-methoxy-4-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/38-dihydroxy-1-methoxy-4-2r3s-134-trihydroxybutan-2-ylxanthen-9-one.jpg "2D Structure of 3,8-dihydroxy-1-methoxy-4-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6925 | 69.25% |
| Caco-2 | - | 0.6922 | 69.22% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4898 | 48.98% |
| OATP2B1 inhibitior | - | 0.5643 | 56.43% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9761 | 97.61% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4786 | 47.86% |
| P-glycoprotein inhibitior | - | 0.6629 | 66.29% |
| P-glycoprotein substrate | - | 0.6429 | 64.29% |
| CYP3A4 substrate | + | 0.5806 | 58.06% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.7788 | 77.88% |
| CYP2C9 inhibition | - | 0.9411 | 94.11% |
| CYP2C19 inhibition | - | 0.8034 | 80.34% |
| CYP2D6 inhibition | - | 0.8534 | 85.34% |
| CYP1A2 inhibition | - | 0.6285 | 62.85% |
| CYP2C8 inhibition | - | 0.6126 | 61.26% |
| CYP inhibitory promiscuity | - | 0.8245 | 82.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6669 | 66.69% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.8078 | 80.78% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6499 | 64.99% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | - | 0.7519 | 75.19% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5960 | 59.60% |
| Acute Oral Toxicity (c) | III | 0.7101 | 71.01% |
| Estrogen receptor binding | + | 0.8797 | 87.97% |
| Androgen receptor binding | + | 0.7672 | 76.72% |
| Thyroid receptor binding | - | 0.6577 | 65.77% |
| Glucocorticoid receptor binding | + | 0.8656 | 86.56% |
| Aromatase binding | + | 0.7536 | 75.36% |
| PPAR gamma | + | 0.8381 | 83.81% |
| Honey bee toxicity | - | 0.9158 | 91.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.3766 | 37.66% |
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 | 97.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.68% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.93% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.67% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.34% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.97% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.46% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.33% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.93% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.60% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.45% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.15% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.76% | 85.14% |
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 | 26204905 |
| LOTUS | LTS0017691 |
| wikiData | Q105305434 |