8-[(3,3-dimethyloxiran-2-yl)methyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
| Internal ID | fa53b2a4-2af3-4194-afe1-3dbae07126d2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | 8-[(3,3-dimethyloxiran-2-yl)methyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O6/c1-11(2)14-10-29-23-12(3)8-16-19(20(23)21(14)27)22(28)18-15(26)7-6-13(24(18)30-16)9-17-25(4,5)31-17/h6-8,14,17,21,26-27H,1,9-10H2,2-5H3 |
| InChI Key | JQICHFPFNAEVIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 8-[(3,3-dimethyloxiran-2-yl)methyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/55bb6930-84dc-11ee-8a98-01510b891dc5.jpg "2D Structure of 8-[(3,3-dimethyloxiran-2-yl)methyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.6062 | 60.62% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7861 | 78.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6418 | 64.18% |
| P-glycoprotein inhibitior | + | 0.6866 | 68.66% |
| P-glycoprotein substrate | + | 0.5635 | 56.35% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | + | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8107 | 81.07% |
| CYP3A4 inhibition | - | 0.8135 | 81.35% |
| CYP2C9 inhibition | + | 0.5423 | 54.23% |
| CYP2C19 inhibition | + | 0.6665 | 66.65% |
| CYP2D6 inhibition | - | 0.8730 | 87.30% |
| CYP1A2 inhibition | + | 0.6996 | 69.96% |
| CYP2C8 inhibition | + | 0.6768 | 67.68% |
| CYP inhibitory promiscuity | - | 0.5272 | 52.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.7012 | 70.12% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8381 | 83.81% |
| Skin irritation | - | 0.7534 | 75.34% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5745 | 57.45% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6179 | 61.79% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6592 | 65.92% |
| Acute Oral Toxicity (c) | III | 0.6020 | 60.20% |
| Estrogen receptor binding | + | 0.7784 | 77.84% |
| Androgen receptor binding | + | 0.7459 | 74.59% |
| Thyroid receptor binding | + | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | + | 0.8691 | 86.91% |
| Aromatase binding | + | 0.7919 | 79.19% |
| PPAR gamma | + | 0.8049 | 80.49% |
| Honey bee toxicity | - | 0.7296 | 72.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 99.67% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.55% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.78% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.73% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.99% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.65% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.06% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.85% | 96.61% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.58% | 93.99% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.75% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.73% | 94.80% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.30% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.52% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78421843 |
| LOTUS | LTS0271136 |
| wikiData | Q105133494 |