6,12,13-Trihydroxy-18,18-dimethyl-3,17,19-tris(3-methylbut-2-enyl)-4-methylidene-15-oxapentacyclo[15.3.1.01,6.07,16.09,14]henicosa-7(16),9(14),10,12-tetraene-8,21-dione
| Internal ID | 93895520-76e5-4f2b-89d2-22488026eea5 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 6,12,13-trihydroxy-18,18-dimethyl-3,17,19-tris(3-methylbut-2-enyl)-4-methylidene-15-oxapentacyclo[15.3.1.01,6.07,16.09,14]henicosa-7(16),9(14),10,12-tetraene-8,21-dione |
| SMILES (Canonical) | CC(=CCC1CC23CC(C(C(C2=O)(C4=C(C3(CC1=C)O)C(=O)C5=C(O4)C(=C(C=C5)O)O)CC=C(C)C)(C)C)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1CC23CC(C(C(C2=O)(C4=C(C3(CC1=C)O)C(=O)C5=C(O4)C(=C(C=C5)O)O)CC=C(C)C)(C)C)CC=C(C)C)C |
| InChI | InChI=1S/C38H48O6/c1-21(2)10-12-25-19-36-20-26(13-11-22(3)4)35(8,9)37(34(36)42,17-16-23(5)6)33-29(38(36,43)18-24(25)7)30(40)27-14-15-28(39)31(41)32(27)44-33/h10-11,14-16,25-26,39,41,43H,7,12-13,17-20H2,1-6,8-9H3 |
| InChI Key | WHFDQOFREPXQBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48O6 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 6,12,13-Trihydroxy-18,18-dimethyl-3,17,19-tris(3-methylbut-2-enyl)-4-methylidene-15-oxapentacyclo[15.3.1.01,6.07,16.09,14]henicosa-7(16),9(14),10,12-tetraene-8,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4b64c670-83e2-11ee-bcf1-dbdbc4a9458a.jpg "2D Structure of 6,12,13-Trihydroxy-18,18-dimethyl-3,17,19-tris(3-methylbut-2-enyl)-4-methylidene-15-oxapentacyclo[15.3.1.01,6.07,16.09,14]henicosa-7(16),9(14),10,12-tetraene-8,21-dione")
| 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 | 99.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.08% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.84% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.69% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.91% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.75% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.67% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.21% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.67% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.88% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.66% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
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.
| Symphonia globulifera |
| PubChem | 163042864 |
| LOTUS | LTS0188975 |
| wikiData | Q105305272 |