(1R,12S,13R,16R)-5-hydroxy-7-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione
| Internal ID | 0cb45b72-f5f7-4b1d-a269-6e41a762bfd4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (1R,12S,13R,16R)-5-hydroxy-7-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O6/c1-9-26(4,5)22-19(30)13-20(33-8)21-23(31)17-12-16-18-14-29(17,34-24(21)22)25(32)28(16,11-10-15(2)3)35-27(18,6)7/h9-10,12-13,16,18,30H,1,11,14H2,2-8H3/t16-,18+,28+,29+/m0/s1 |
| InChI Key | WEWGATKIRLFKAG-JQKJIOGHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34O6 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (1R,12S,13R,16R)-5-hydroxy-7-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1d99d8e0-8738-11ee-adfa-556243f73a50.jpg "2D Structure of (1R,12S,13R,16R)-5-hydroxy-7-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione")
| 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 | 98.46% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.16% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.84% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.58% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.56% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.96% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.14% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.11% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.67% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.79% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.26% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.30% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.08% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.05% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.85% | 91.07% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.54% | 93.40% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.91% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.85% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.24% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.78% | 96.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.77% | 95.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.98% | 96.90% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.92% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.75% | 92.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
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.
| There are no matching plants. |
| PubChem | 162819085 |
| LOTUS | LTS0136379 |
| wikiData | Q105303634 |