(1S,3S,4R,7R,9S,10S,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-9,17-dihydroxy-4,17-dimethyl-19,21,22-trioxaheptacyclo[11.6.1.11,15.17,10.03,12.04,9.016,20]docosane-5,8-dione
| Internal ID | af51cea2-845c-4aa8-bd08-231f9d162f04 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (1S,3S,4R,7R,9S,10S,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-9,17-dihydroxy-4,17-dimethyl-19,21,22-trioxaheptacyclo[11.6.1.11,15.17,10.03,12.04,9.016,20]docosane-5,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O9/c1-9-10(2)23(30)34-20(9)22-25(4,31)19-14-5-12-11-6-17-27(32)21(29)15(33-17)7-16(28)24(27,3)13(11)8-26(35-14,36-22)18(12)19/h9-15,17-20,22,31-32H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14+,15-,17+,18-,19+,20-,22+,24+,25-,26+,27+/m1/s1 |
| InChI Key | WGNSSHTUPLHGIN-ZFQMNLQUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O9 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4R,7R,9S,10S,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-9,17-dihydroxy-4,17-dimethyl-19,21,22-trioxaheptacyclo[11.6.1.11,15.17,10.03,12.04,9.016,20]docosane-5,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/78cec0d0-84c7-11ee-abeb-a3eda97f5d2a.jpg "2D Structure of (1S,3S,4R,7R,9S,10S,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-9,17-dihydroxy-4,17-dimethyl-19,21,22-trioxaheptacyclo[11.6.1.11,15.17,10.03,12.04,9.016,20]docosane-5,8-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.73% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.85% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.28% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.82% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.49% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.41% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.80% | 89.63% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.85% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.48% | 91.49% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.04% | 96.61% |
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.
| Deprea subtriflora |
| PubChem | 162912902 |
| LOTUS | LTS0073173 |
| wikiData | Q105304635 |