6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone
| Internal ID | 59e1dbbc-f0e3-455d-b85a-5e86a48f1e6c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone |
| SMILES (Canonical) | CCCCCC(=O)C1=C2C(=C3C(=C1O)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)CC(C)C)C(C5C(=O)C(C(=O)C(C5(O2)O)(C)C)(C)C)C(C)C |
| SMILES (Isomeric) | CCCCCC(=O)C1=C2C(=C3C(=C1O)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)CC(C)C)C(C5C(=O)C(C(=O)C(C5(O2)O)(C)C)(C)C)C(C)C |
| InChI | InChI=1S/C41H56O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,43,48H,14-18H2,1-13H3 |
| InChI Key | LLXUVPHCMSRQLV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H56O9 |
| Molecular Weight | 692.90 g/mol |
| Exact Mass | 692.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of 6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/3d3fb9b0-821c-11ee-99c2-858c540f4f63.jpg "2D Structure of 6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.82% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.78% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.22% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.91% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.73% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.59% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.14% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 92.00% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.34% | 93.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.84% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.16% | 90.08% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.11% | 91.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.61% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.23% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.73% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.40% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.71% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.68% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.18% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.79% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.39% | 97.29% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.32% | 92.78% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.30% | 95.34% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.18% | 98.33% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.80% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.47% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.30% | 96.38% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.25% | 92.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.06% | 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.
To see more specific details click the taxa you are interested in.
| Corymbia scabrida |
| PubChem | 74423093 |
| LOTUS | LTS0224690 |
| wikiData | Q105153781 |