(1S,9R,12R,13R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-6-ene-5,11-dione
| Internal ID | bbf3ffa8-cc35-4bc8-aa91-954c0ee8c164 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,9R,12R,13R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-6-ene-5,11-dione |
| SMILES (Canonical) | CC12C3C(CC4=C(C(=O)CCC4C35CCC1(OC5)O)O)OC2=O |
| SMILES (Isomeric) | C[C@@]12C3[C@@H](CC4=C(C(=O)CCC4[C@@]35CC[C@]1(OC5)O)O)OC2=O |
| InChI | InChI=1S/C17H20O6/c1-15-13-11(23-14(15)20)6-8-9(2-3-10(18)12(8)19)16(13)4-5-17(15,21)22-7-16/h9,11,13,19,21H,2-7H2,1H3/t9?,11-,13?,15+,16+,17-/m1/s1 |
| InChI Key | XKFGFBDRKMTSMF-CGSQVOLDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (1S,9R,12R,13R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-6-ene-5,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/deb742b0-8554-11ee-8048-451c1b879cee.jpg "2D Structure of (1S,9R,12R,13R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-6-ene-5,11-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 | 95.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.95% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.93% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.44% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.86% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.05% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.84% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.66% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.07% | 95.62% |
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.
| Casimirella rupestris |
| PubChem | 163022153 |
| LOTUS | LTS0175426 |
| wikiData | Q105329453 |