(6R,6aS,10aS)-6-hydroxy-4-methoxy-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
| Internal ID | 2781ec95-9c0c-4260-8b3a-610537a50fa6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (6R,6aS,10aS)-6-hydroxy-4-methoxy-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C(O2)O)(C)C)C)OC |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CCCC([C@@H]3[C@@H](O2)O)(C)C)C)OC |
| InChI | InChI=1S/C21H30O4/c1-12(2)14-10-13(11-22)15-17(16(14)24-6)25-19(23)18-20(3,4)8-7-9-21(15,18)5/h10-12,18-19,23H,7-9H2,1-6H3/t18-,19+,21+/m0/s1 |
| InChI Key | KSLAMLCCQWCCLH-QKNQBKEWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (6R,6aS,10aS)-6-hydroxy-4-methoxy-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/29205900-8472-11ee-9569-1766eb765d00.jpg "2D Structure of (6R,6aS,10aS)-6-hydroxy-4-methoxy-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.39% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.27% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.28% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.40% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.98% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.58% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.42% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.34% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.46% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.42% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.55% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.95% | 99.18% |
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.
| Plectranthus barbatus |
| PubChem | 162971875 |
| LOTUS | LTS0046402 |
| wikiData | Q105145475 |