5-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)xanthen-9-one
| Internal ID | 2924bd31-ef75-4be5-9c75-b7e0160756a9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 5-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)xanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-13(2)8-9-29-23-14(3)10-18-20(16(23)12-26)22(28)21-17(27)7-6-15(24(21)30-18)11-19-25(4,5)31-19/h6-8,10,19,26-27H,9,11-12H2,1-5H3/t19-/m1/s1 |
| InChI Key | ROWGCYHEZVANDZ-LJQANCHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)xanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/33a87520-8539-11ee-b93d-c791c17e7c47.jpg "2D Structure of 5-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)xanthen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | - | 0.5636 | 56.36% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8041 | 80.41% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | + | 0.7393 | 73.93% |
| P-glycoprotein substrate | - | 0.6009 | 60.09% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.6665 | 66.65% |
| CYP2C19 inhibition | + | 0.5966 | 59.66% |
| CYP2D6 inhibition | - | 0.8724 | 87.24% |
| CYP1A2 inhibition | + | 0.5615 | 56.15% |
| CYP2C8 inhibition | + | 0.7139 | 71.39% |
| CYP inhibitory promiscuity | - | 0.5261 | 52.61% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6972 | 69.72% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8460 | 84.60% |
| Skin irritation | - | 0.7971 | 79.71% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4360 | 43.60% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6690 | 66.90% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | III | 0.5227 | 52.27% |
| Estrogen receptor binding | + | 0.8725 | 87.25% |
| Androgen receptor binding | + | 0.7926 | 79.26% |
| Thyroid receptor binding | + | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.9159 | 91.59% |
| Aromatase binding | + | 0.6843 | 68.43% |
| PPAR gamma | + | 0.8930 | 89.30% |
| Honey bee toxicity | - | 0.7764 | 77.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 | 99.59% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.30% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.71% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.57% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.48% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.77% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.73% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.04% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.02% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.47% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.07% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.66% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.61% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.92% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.89% | 92.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.06% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.64% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.53% | 90.71% |
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 | 162920948 |
| LOTUS | LTS0187165 |
| wikiData | Q105242508 |