(1S,2R,5R,9R,12R,13S,18R)-5-[(1S)-1,2-dihydroxyethyl]-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
| Internal ID | 941aa8bc-98f0-4fb9-9d39-733eec7c025d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,5R,9R,12R,13S,18R)-5-[(1S)-1,2-dihydroxyethyl]-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O6/c1-17(14(22)9-21)4-3-12-11(8-17)7-13-15-18(2,16(23)26-13)20(24)6-5-19(12,15)10-25-20/h7,12-15,21-22,24H,3-6,8-10H2,1-2H3/t12-,13-,14-,15+,17-,18+,19+,20+/m1/s1 |
| InChI Key | BJKABQHWJXSLHE-SVIXSBMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,9R,12R,13S,18R)-5-[(1S)-1,2-dihydroxyethyl]-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/98c77140-8545-11ee-ac81-c9dfd484d997.jpg "2D Structure of (1S,2R,5R,9R,12R,13S,18R)-5-[(1S)-1,2-dihydroxyethyl]-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.55% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.92% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.33% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.06% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.34% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.25% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.88% | 93.04% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.25% | 80.00% |
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 ampla |
| PubChem | 102509060 |
| LOTUS | LTS0103667 |
| wikiData | Q104937134 |