11-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]dioxolo[4,5-b]xanthen-10-one
| Internal ID | 34b538df-a357-45c9-8eff-8646c91c54ef |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]dioxolo[4,5-b]xanthen-10-one |
| SMILES (Canonical) | C1OC2=C(O1)C(=C3C(=C2)OC4=CC=CC=C4C3=O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C1OC2=C(O1)C(=C3C(=C2)OC4=CC=CC=C4C3=O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C20H18O10/c21-6-12-15(23)16(24)17(25)20(29-12)30-19-13-10(5-11-18(19)27-7-26-11)28-9-4-2-1-3-8(9)14(13)22/h1-5,12,15-17,20-21,23-25H,6-7H2 |
| InChI Key | UUXPZPHBCLNGMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O10 |
| Molecular Weight | 418.30 g/mol |
| Exact Mass | 418.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 11-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]dioxolo[4,5-b]xanthen-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/11-345-trihydroxy-6-hydroxymethyloxan-2-yloxy-13dioxolo45-bxanthen-10-one.jpg "2D Structure of 11-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]dioxolo[4,5-b]xanthen-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4804 | 48.04% |
| Caco-2 | - | 0.9052 | 90.52% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5725 | 57.25% |
| OATP2B1 inhibitior | - | 0.5637 | 56.37% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4619 | 46.19% |
| P-glycoprotein inhibitior | - | 0.5289 | 52.89% |
| P-glycoprotein substrate | - | 0.8143 | 81.43% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8399 | 83.99% |
| CYP3A4 inhibition | - | 0.6216 | 62.16% |
| CYP2C9 inhibition | - | 0.9077 | 90.77% |
| CYP2C19 inhibition | - | 0.7413 | 74.13% |
| CYP2D6 inhibition | - | 0.8010 | 80.10% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | - | 0.6266 | 62.66% |
| CYP inhibitory promiscuity | - | 0.5668 | 56.68% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8786 | 87.86% |
| Skin irritation | - | 0.8026 | 80.26% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5389 | 53.89% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | - | 0.6476 | 64.76% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8618 | 86.18% |
| Acute Oral Toxicity (c) | III | 0.5504 | 55.04% |
| Estrogen receptor binding | + | 0.7476 | 74.76% |
| Androgen receptor binding | + | 0.7385 | 73.85% |
| Thyroid receptor binding | + | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.5866 | 58.66% |
| Aromatase binding | + | 0.7059 | 70.59% |
| PPAR gamma | + | 0.7868 | 78.68% |
| Honey bee toxicity | - | 0.7425 | 74.25% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7953 | 79.53% |
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 | 99.63% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.95% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.29% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.18% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.03% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.85% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.34% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.51% | 95.83% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.10% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.63% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.43% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.34% | 94.80% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.80% | 97.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.52% | 96.00% |
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 | 163067016 |
| LOTUS | LTS0202665 |
| wikiData | Q105279653 |