(E)-4-[(1R,2R,7S,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal
| Internal ID | f3a5a034-35ec-4ebc-a7f5-387b4fca82df |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (E)-4-[(1R,2R,7S,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H44O9/c1-17(2)11-12-20-25(37)22-26(38)23-29(40-9)33(41-10)15-21-32(7,8)44-34(30(33)39,14-13-18(3)16-36)35(21,23)43-28(22)24-27(20)42-19(4)31(24,5)6/h11,13,16,19,21,23,29,37H,12,14-15H2,1-10H3/b18-13+/t19-,21+,23-,29-,33-,34+,35+/m0/s1 |
| InChI Key | UMRUGVMKZFBRLT-DOQBQFDMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H44O9 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(1R,2R,7S,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/a8957220-853f-11ee-ba09-1d1571c4c02b.jpg "2D Structure of (E)-4-[(1R,2R,7S,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enal")
| 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 | 98.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.03% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.81% | 94.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.14% | 95.17% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.97% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.99% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.18% | 96.12% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.14% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 88.22% | 80.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.08% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.06% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.67% | 82.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.88% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.38% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.11% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.06% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.97% | 95.50% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 84.52% | 91.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.57% | 88.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.27% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.80% | 85.30% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.19% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.53% | 89.50% |
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.
| Garcinia scortechinii |
| PubChem | 162980795 |
| LOTUS | LTS0069907 |
| wikiData | Q105275709 |