[(6R,6aS,10aS)-4-acetyloxy-1-formyl-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-6-yl] acetate
| Internal ID | 83fdad7d-2f37-4ebe-8283-85cc9724d128 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | [(6R,6aS,10aS)-4-acetyloxy-1-formyl-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-6-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C(O2)OC(=O)C)(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CCCC([C@@H]3[C@H](O2)OC(=O)C)(C)C)C)OC(=O)C |
| InChI | InChI=1S/C24H32O6/c1-13(2)17-11-16(12-25)18-20(19(17)28-14(3)26)30-22(29-15(4)27)21-23(5,6)9-8-10-24(18,21)7/h11-13,21-22H,8-10H2,1-7H3/t21-,22-,24+/m0/s1 |
| InChI Key | XWAMMEGQPHELCK-WPFOTENUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [(6R,6aS,10aS)-4-acetyloxy-1-formyl-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6ce798e0-80b9-11ee-81d1-0772459333fe.jpg "2D Structure of [(6R,6aS,10aS)-4-acetyloxy-1-formyl-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-6-yl] acetate")
| 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 | 98.48% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.22% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.86% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.34% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.16% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.10% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.78% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.88% | 91.65% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.83% | 89.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.61% | 95.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.15% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.98% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.58% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.39% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.10% | 96.77% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.98% | 97.88% |
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 | 163028862 |
| LOTUS | LTS0100235 |
| wikiData | Q105343289 |