(1S,7R,9R,12R,13R)-13-hydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecane-6,11-dione
| Internal ID | 3403e52e-adc2-4dfd-bc92-cbe385b3b6ae |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,7R,9R,12R,13R)-13-hydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecane-6,11-dione |
| SMILES (Canonical) | CC12C3C(CC4C(C35CCC1(OC5)O)CCCC4=O)OC2=O |
| SMILES (Isomeric) | C[C@@]12C3[C@@H](C[C@@H]4C([C@@]35CC[C@]1(OC5)O)CCCC4=O)OC2=O |
| InChI | InChI=1S/C17H22O5/c1-15-13-12(22-14(15)19)7-9-10(3-2-4-11(9)18)16(13)5-6-17(15,20)21-8-16/h9-10,12-13,20H,2-8H2,1H3/t9-,10?,12-,13?,15+,16+,17-/m1/s1 |
| InChI Key | UUEXLVLYJAIBND-AMDFBXLPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1S,7R,9R,12R,13R)-13-hydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecane-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3a368840-8650-11ee-9ff2-37df6468bbc1.jpg "2D Structure of (1S,7R,9R,12R,13R)-13-hydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecane-6,11-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.87% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.82% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.60% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.29% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.70% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.07% | 93.03% |
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 | 162882091 |
| LOTUS | LTS0082821 |
| wikiData | Q105279281 |