(8aS,10aS)-1,3-dihydroxy-10a-methyl-4-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-2-carbaldehyde
| Internal ID | 76383e0d-97e7-4b28-92c9-550f6a37244d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (8aS,10aS)-1,3-dihydroxy-10a-methyl-4-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-2-carbaldehyde |
| SMILES (Canonical) | CC(C)CC(=O)C1=C2C(=C(C(=C1O)C=O)O)CC3CC(=CCC3(O2)C)C(C)C |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C2C(=C(C(=C1O)C=O)O)C[C@@H]3CC(=CC[C@@]3(O2)C)C(C)C |
| InChI | InChI=1S/C23H30O5/c1-12(2)8-18(25)19-21(27)17(11-24)20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)19/h6,11-13,15,26-27H,7-10H2,1-5H3/t15-,23-/m0/s1 |
| InChI Key | OUFQMKKQJNJLEE-WNSKOXEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O5 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
| 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 | 98.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.68% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.88% | 93.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.81% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.29% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.18% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.16% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.31% | 96.47% |
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.
| Eucalyptus grandis |
| PubChem | 162907285 |
| LOTUS | LTS0034906 |
| wikiData | Q105200031 |