(6aR,10aR)-4-hydroxy-7,7-dimethyl-6-oxo-3-propan-2-yl-6a,8,9,10-tetrahydrobenzo[c]chromene-1,10a-dicarbaldehyde
| Internal ID | 93463f88-736d-46b3-9024-9eeb86537f21 |
| Taxonomy | Phenylpropanoids and polyketides > 3,4-dihydrocoumarins |
| IUPAC Name | (6aR,10aR)-4-hydroxy-7,7-dimethyl-6-oxo-3-propan-2-yl-6a,8,9,10-tetrahydrobenzo[c]chromene-1,10a-dicarbaldehyde |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C(=O)O2)(C)C)C=O)O |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CCCC([C@H]3C(=O)O2)(C)C)C=O)O |
| InChI | InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3/t17-,20+/m1/s1 |
| InChI Key | VBEKTSBYXBBXEO-XLIONFOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 3.30 |
| 153660-18-5 |
![2D Structure of (6aR,10aR)-4-hydroxy-7,7-dimethyl-6-oxo-3-propan-2-yl-6a,8,9,10-tetrahydrobenzo[c]chromene-1,10a-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/9feb00f0-83a7-11ee-bd34-f72b1847ea61.jpg "2D Structure of (6aR,10aR)-4-hydroxy-7,7-dimethyl-6-oxo-3-propan-2-yl-6a,8,9,10-tetrahydrobenzo[c]chromene-1,10a-dicarbaldehyde")
| 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 | 99.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.05% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.94% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.24% | 96.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.90% | 98.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.37% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.01% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.42% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.27% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.54% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.02% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.72% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.51% | 93.56% |
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.
| Perovskia atriplicifolia |
| Salvia officinalis |
| PubChem | 10472670 |
| LOTUS | LTS0109785 |
| wikiData | Q105283199 |