[8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-11-hydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-1-yl] acetate
| Internal ID | 07deabfd-e9d8-47a8-9f1a-b5621567701a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | [8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-11-hydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-1-yl] acetate |
| SMILES (Canonical) | CC1=CC2=C(C3=C1OCC(C3OC(=O)C)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C(C5C(O5)(C)C)OC)O |
| SMILES (Isomeric) | CC1=CC2=C(C3=C1OCC(C3OC(=O)C)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C(C5C(O5)(C)C)OC)O |
| InChI | InChI=1S/C28H30O8/c1-12(2)16-11-33-23-13(3)10-18-20(21(23)25(16)34-14(4)29)22(31)19-17(30)9-8-15(24(19)35-18)26(32-7)27-28(5,6)36-27/h8-10,16,25-27,30H,1,11H2,2-7H3 |
| InChI Key | SFYPAIOIHIQQBW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30O8 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-11-hydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/aff1d450-80f9-11ee-84d4-956ef3976e8e.jpg "2D Structure of [8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-11-hydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | - | 0.6468 | 64.68% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6821 | 68.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8926 | 89.26% |
| OATP1B3 inhibitior | + | 0.9102 | 91.02% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5519 | 55.19% |
| P-glycoprotein inhibitior | + | 0.8020 | 80.20% |
| P-glycoprotein substrate | + | 0.6035 | 60.35% |
| CYP3A4 substrate | + | 0.6757 | 67.57% |
| CYP2C9 substrate | + | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | + | 0.6367 | 63.67% |
| CYP2C9 inhibition | - | 0.6650 | 66.50% |
| CYP2C19 inhibition | + | 0.6262 | 62.62% |
| CYP2D6 inhibition | - | 0.8596 | 85.96% |
| CYP1A2 inhibition | + | 0.5277 | 52.77% |
| CYP2C8 inhibition | + | 0.6863 | 68.63% |
| CYP inhibitory promiscuity | - | 0.7251 | 72.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6584 | 65.84% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8377 | 83.77% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5186 | 51.86% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6484 | 64.84% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7540 | 75.40% |
| Acute Oral Toxicity (c) | III | 0.5605 | 56.05% |
| Estrogen receptor binding | + | 0.7210 | 72.10% |
| Androgen receptor binding | + | 0.7841 | 78.41% |
| Thyroid receptor binding | + | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.7894 | 78.94% |
| Aromatase binding | + | 0.6938 | 69.38% |
| PPAR gamma | + | 0.6686 | 66.86% |
| Honey bee toxicity | - | 0.6516 | 65.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.71% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.21% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.35% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.84% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.93% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.61% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.23% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.71% | 93.65% |
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 | 75225343 |
| LOTUS | LTS0005595 |
| wikiData | Q105252153 |