(3S)-8,10-dihydroxy-5-methoxy-3-methyl-3-[(E)-2-(1,3,5-trihydroxy-9-oxoxanthen-2-yl)ethenyl]-2H-[1,4]dioxino[2,3-c]xanthen-7-one
| Internal ID | cefdc8ea-4c76-4cc4-a86e-1f7d03ba57c1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (3S)-8,10-dihydroxy-5-methoxy-3-methyl-3-[(E)-2-(1,3,5-trihydroxy-9-oxoxanthen-2-yl)ethenyl]-2H-[1,4]dioxino[2,3-c]xanthen-7-one |
| SMILES (Canonical) | CC1(COC2=C3C(=CC(=C2O1)OC)C(=O)C4=C(C=C(C=C4O3)O)O)C=CC5=C(C6=C(C=C5O)OC7=C(C6=O)C=CC=C7O)O |
| SMILES (Isomeric) | C[C@@]1(COC2=C3C(=CC(=C2O1)OC)C(=O)C4=C(C=C(C=C4O3)O)O)/C=C/C5=C(C6=C(C=C5O)OC7=C(C6=O)C=CC=C7O)O |
| InChI | InChI=1S/C32H22O12/c1-32(7-6-14-18(35)11-21-24(25(14)37)26(38)15-4-3-5-17(34)28(15)42-21)12-41-31-29-16(10-22(40-2)30(31)44-32)27(39)23-19(36)8-13(33)9-20(23)43-29/h3-11,33-37H,12H2,1-2H3/b7-6+/t32-/m0/s1 |
| InChI Key | NATGZAYPFRQGOR-SZOVNWDQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H22O12 |
| Molecular Weight | 598.50 g/mol |
| Exact Mass | 598.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (3S)-8,10-dihydroxy-5-methoxy-3-methyl-3-[(E)-2-(1,3,5-trihydroxy-9-oxoxanthen-2-yl)ethenyl]-2H-[1,4]dioxino[2,3-c]xanthen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/8c524aa0-85e1-11ee-b7df-65f707c54bb0.jpg "2D Structure of (3S)-8,10-dihydroxy-5-methoxy-3-methyl-3-[(E)-2-(1,3,5-trihydroxy-9-oxoxanthen-2-yl)ethenyl]-2H-[1,4]dioxino[2,3-c]xanthen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.04% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.10% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.92% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.82% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.51% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.93% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.74% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.69% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.05% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.97% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.24% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.36% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.51% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.49% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.28% | 97.33% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.30% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.47% | 96.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.77% | 98.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.64% | 90.24% |
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.
To see more specific details click the taxa you are interested in.
| Mesua ferrea |
| PubChem | 163189304 |
| LOTUS | LTS0153970 |
| wikiData | Q105176528 |