Tajixanthone methanoate
| Internal ID | fd1b463d-c425-45a5-9e1e-65f2ebba5c21 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | (1R,2S)-1,11-dihydroxy-8-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-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)CC(C(C)(C)OC)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@@H](C(C)(C)OC)O)O |
| InChI | InChI=1S/C26H30O7/c1-12(2)15-11-32-24-13(3)9-17-20(21(24)22(15)29)23(30)19-16(27)8-7-14(25(19)33-17)10-18(28)26(4,5)31-6/h7-9,15,18,22,27-29H,1,10-11H2,2-6H3/t15-,18+,22-/m1/s1 |
| InChI Key | QWNQVPWHVUVFIF-FXCLAUTBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30O7 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL1079883 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.6502 | 65.02% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6590 | 65.90% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.8879 | 88.79% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7155 | 71.55% |
| P-glycoprotein inhibitior | + | 0.6887 | 68.87% |
| P-glycoprotein substrate | + | 0.5164 | 51.64% |
| CYP3A4 substrate | + | 0.6345 | 63.45% |
| CYP2C9 substrate | - | 0.5802 | 58.02% |
| CYP2D6 substrate | - | 0.8044 | 80.44% |
| CYP3A4 inhibition | - | 0.7001 | 70.01% |
| CYP2C9 inhibition | - | 0.6037 | 60.37% |
| CYP2C19 inhibition | + | 0.6210 | 62.10% |
| CYP2D6 inhibition | - | 0.7851 | 78.51% |
| CYP1A2 inhibition | + | 0.7263 | 72.63% |
| CYP2C8 inhibition | + | 0.6117 | 61.17% |
| CYP inhibitory promiscuity | - | 0.6781 | 67.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7261 | 72.61% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8841 | 88.41% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6095 | 60.95% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5695 | 56.95% |
| skin sensitisation | - | 0.6691 | 66.91% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7809 | 78.09% |
| Acute Oral Toxicity (c) | III | 0.6230 | 62.30% |
| Estrogen receptor binding | + | 0.8179 | 81.79% |
| Androgen receptor binding | + | 0.7114 | 71.14% |
| Thyroid receptor binding | + | 0.5979 | 59.79% |
| Glucocorticoid receptor binding | + | 0.8390 | 83.90% |
| Aromatase binding | + | 0.8057 | 80.57% |
| PPAR gamma | + | 0.7484 | 74.84% |
| Honey bee toxicity | - | 0.6246 | 62.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 | 99.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.79% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.95% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.56% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.26% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.77% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.66% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.57% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.95% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.31% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.96% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.08% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.96% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.63% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.57% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.98% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.15% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.52% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.52% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.77% | 95.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.66% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
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 | 46883486 |
| LOTUS | LTS0224910 |
| wikiData | Q104399668 |