(1S,3S,4R,4aS,5S,6R,8aS)-4-[(2R,5S)-5-(2-cyanopropan-2-yl)-2-methyloxolan-2-yl]-3,5-dihydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalene-1,6-dicarbonitrile
| Internal ID | f54a8ea6-ec49-4a5c-bc80-fc65d38879c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1S,3S,4R,4aS,5S,6R,8aS)-4-[(2R,5S)-5-(2-cyanopropan-2-yl)-2-methyloxolan-2-yl]-3,5-dihydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalene-1,6-dicarbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33N3O3/c1-20(2,11-24)16-7-9-23(5,29-16)18-15(27)10-22(4,13-26)14-6-8-21(3,12-25)19(28)17(14)18/h14-19,27-28H,6-10H2,1-5H3/t14-,15-,16-,17-,18-,19-,21+,22+,23+/m0/s1 |
| InChI Key | DHWCRSNZCPDTKZ-DEDHAYDBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H33N3O3 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.25219192 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4R,4aS,5S,6R,8aS)-4-[(2R,5S)-5-(2-cyanopropan-2-yl)-2-methyloxolan-2-yl]-3,5-dihydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalene-1,6-dicarbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/1c162890-852f-11ee-b5e5-6baff74d297c.jpg "2D Structure of (1S,3S,4R,4aS,5S,6R,8aS)-4-[(2R,5S)-5-(2-cyanopropan-2-yl)-2-methyloxolan-2-yl]-3,5-dihydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalene-1,6-dicarbonitrile")
| 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 |
|---|---|---|---|---|
| CHEMBL1871 | P10275 | Androgen Receptor | 96.66% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.42% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.80% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.69% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.94% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.00% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.80% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.78% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.75% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.92% | 95.58% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.48% | 88.81% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.47% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.60% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.86% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.37% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.08% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.83% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.60% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 163048633 |
| LOTUS | LTS0092581 |
| wikiData | Q104980935 |