14-Methoxytajixanthone
| Internal ID | d8978030-e767-4b0e-be75-c131ed2d98fb |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | (1R,2S)-8-[(S)-[(2S)-3,3-dimethyloxiran-2-yl]-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one |
| SMILES (Canonical) | CC1=CC2=C(C3=C1OCC(C3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C(C5C(O5)(C)C)OC)O |
| SMILES (Isomeric) | CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)[C@@H]([C@H]5C(O5)(C)C)OC)O |
| InChI | InChI=1S/C26H28O7/c1-11(2)14-10-31-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)32-16)24(30-6)25-26(4,5)33-25/h7-9,14,20,24-25,27-28H,1,10H2,2-6H3/t14-,20-,24+,25+/m1/s1 |
| InChI Key | GHOFXWXPHPERFR-HYWGBUEBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H28O7 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 97.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL515370 |
| BDBM50266274 |
| (1R,2S)-8-[(S)-[(2S)-3,3-dimethyloxiran-2-yl]-methoxymethyl]-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 | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.6160 | 61.60% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6498 | 64.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5770 | 57.70% |
| P-glycoprotein inhibitior | + | 0.7207 | 72.07% |
| P-glycoprotein substrate | + | 0.5521 | 55.21% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.6076 | 60.76% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.5502 | 55.02% |
| CYP2C9 inhibition | - | 0.5392 | 53.92% |
| CYP2C19 inhibition | + | 0.7623 | 76.23% |
| CYP2D6 inhibition | - | 0.7834 | 78.34% |
| CYP1A2 inhibition | + | 0.7037 | 70.37% |
| CYP2C8 inhibition | + | 0.6476 | 64.76% |
| CYP inhibitory promiscuity | - | 0.5256 | 52.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7210 | 72.10% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8478 | 84.78% |
| Skin irritation | - | 0.7556 | 75.56% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5464 | 54.64% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6914 | 69.14% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6799 | 67.99% |
| Acute Oral Toxicity (c) | III | 0.6139 | 61.39% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | + | 0.7419 | 74.19% |
| Thyroid receptor binding | + | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | + | 0.8190 | 81.90% |
| Aromatase binding | + | 0.7052 | 70.52% |
| PPAR gamma | + | 0.7129 | 71.29% |
| Honey bee toxicity | - | 0.6436 | 64.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.16% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.78% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.01% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.87% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.26% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.34% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.66% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.65% | 93.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.30% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.16% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.27% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.47% | 91.19% |
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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| PubChem | 25211345 |
| LOTUS | LTS0266361 |
| wikiData | Q105008634 |