(9R)-6,8-dihydroxy-7-[(1S)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione
| Internal ID | c962b798-9291-4930-be90-564cab015ab7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (9R)-6,8-dihydroxy-7-[(1S)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione |
| SMILES (Canonical) | CC(C)C1C2=C(C(=C(C(=C2OC3=C1C(=O)C(C(=O)C3(C)C)(C)C)C(=O)C(C)C)O)C(C4=C(C(C(=O)C(C4=O)(C)C)(C)C)O)C(C)C)O |
| SMILES (Isomeric) | CC(C)[C@@H]1C2=C(C(=C(C(=C2OC3=C1C(=O)C(C(=O)C3(C)C)(C)C)C(=O)C(C)C)O)[C@@H](C4=C(C(C(=O)C(C4=O)(C)C)(C)C)O)C(C)C)O |
| InChI | InChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,40-42H,1-14H3/t18-,19+/m0/s1 |
| InChI Key | KVTUJCVXNLQMJG-RBUKOAKNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H50O9 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 7.50 |
| SCHEMBL23398057 |
| BDBM50114551 |
![2D Structure of (9R)-6,8-dihydroxy-7-[(1S)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/32986550-8541-11ee-9d62-0be07fd4a20f.jpg "2D Structure of (9R)-6,8-dihydroxy-7-[(1S)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-2,2,4,4-tetramethyl-5-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase |
980 nM |
IC50 |
via Super-PRED
|
| CHEMBL5658 | O14684 | Prostaglandin E synthase |
490 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.46% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.20% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.65% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.10% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.43% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.96% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.55% | 91.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.11% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.03% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.25% | 97.09% |
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.
| Myrtus communis |
| PubChem | 11592681 |
| LOTUS | LTS0218787 |
| wikiData | Q104888849 |