(1R,12S,13R,16R)-5,7-dihydroxy-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(8),4,6,10-tetraene-9,18-dione
| Internal ID | 5c93a968-0fbc-4883-9c9a-d1694966f483 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (1R,12S,13R,16R)-5,7-dihydroxy-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(8),4,6,10-tetraene-9,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O6/c1-8-25(4,5)21-19(30)12-18(29)20-22(31)16-11-15-17-13-28(16,33-23(20)21)24(32)27(15,10-9-14(2)3)34-26(17,6)7/h8-9,11-12,15,17,29-30H,1,10,13H2,2-7H3/t15-,17+,27+,28+/m0/s1 |
| InChI Key | WNZOVBCBFYFAQY-DPMNOVGYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32O6 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (1R,12S,13R,16R)-5,7-dihydroxy-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(8),4,6,10-tetraene-9,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/764d58c0-854f-11ee-86aa-4d0fe85152f9.jpg "2D Structure of (1R,12S,13R,16R)-5,7-dihydroxy-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(8),4,6,10-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 | 98.50% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.79% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.31% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.29% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.61% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.61% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.45% | 93.40% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.26% | 91.24% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 87.21% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.15% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.00% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.57% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.34% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.75% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.17% | 91.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.80% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.51% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.34% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.97% | 95.71% |
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 | 163195542 |
| LOTUS | LTS0094771 |
| wikiData | Q105309382 |