2-Hydroxy-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
| Internal ID | da9d5f6c-2cb0-4a22-8991-4f899b916693 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2-hydroxy-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)OC3=CC=CC=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)OC3=CC=CC=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O |
| InChI | InChI=1S/C20H20O10/c1-27-11-6-10-13(14(22)8-4-2-3-5-9(8)28-10)19(16(11)24)30-20-18(26)17(25)15(23)12(7-21)29-20/h2-6,12,15,17-18,20-21,23-26H,7H2,1H3 |
| InChI Key | IOIOGBASJVRJMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O10 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-3-methoxy-1-345-trihydroxy-6-hydroxymethyloxan-2-yloxyxanthen-9-one.jpg "2D Structure of 2-Hydroxy-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5647 | 56.47% |
| Caco-2 | - | 0.8989 | 89.89% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5367 | 53.67% |
| OATP2B1 inhibitior | + | 0.5796 | 57.96% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.9769 | 97.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6714 | 67.14% |
| P-glycoprotein inhibitior | - | 0.6639 | 66.39% |
| P-glycoprotein substrate | - | 0.5406 | 54.06% |
| CYP3A4 substrate | + | 0.6254 | 62.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.9107 | 91.07% |
| CYP2C9 inhibition | - | 0.9346 | 93.46% |
| CYP2C19 inhibition | - | 0.9158 | 91.58% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8772 | 87.72% |
| CYP2C8 inhibition | + | 0.5411 | 54.11% |
| CYP inhibitory promiscuity | - | 0.8094 | 80.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8563 | 85.63% |
| Skin irritation | - | 0.8111 | 81.11% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | + | 0.5936 | 59.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6131 | 61.31% |
| Micronuclear | + | 0.6133 | 61.33% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.9164 | 91.64% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8909 | 89.09% |
| Acute Oral Toxicity (c) | III | 0.7058 | 70.58% |
| Estrogen receptor binding | + | 0.7380 | 73.80% |
| Androgen receptor binding | + | 0.6685 | 66.85% |
| Thyroid receptor binding | + | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.7739 | 77.39% |
| Aromatase binding | + | 0.6959 | 69.59% |
| PPAR gamma | + | 0.6912 | 69.12% |
| Honey bee toxicity | - | 0.8113 | 81.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.6492 | 64.92% |
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 | 99.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.40% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.75% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.62% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.82% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.43% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.82% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.90% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.75% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.52% | 97.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.49% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162848726 |
| LOTUS | LTS0051888 |
| wikiData | Q105116686 |