(2S,3R,4S,5R)-2-[(3S)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxyoxane-3,4,5-triol
| Internal ID | 9d8bf688-37db-49fa-9e26-7b6172ad2436 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,3R,4S,5R)-2-[(3S)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O6/c1-7-24(5,31-22-21(29)20(28)17(26)14-30-22)12-10-16-15(2)8-9-18-23(3,4)19(27)11-13-25(16,18)6/h7,16-22,26-29H,1-2,8-14H2,3-6H3/t16-,17-,18-,19-,20+,21-,22+,24-,25+/m1/s1 |
| InChI Key | QVXVVPCDFSDCBD-XXNWWSHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H42O6 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[(3S)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ff3c3a80-8651-11ee-9d67-b1314644162f.jpg "2D Structure of (2S,3R,4S,5R)-2-[(3S)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxyoxane-3,4,5-triol")
| 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 | 97.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.08% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.45% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.63% | 83.82% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 94.17% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.96% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.96% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.39% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.03% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.43% | 97.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.30% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.44% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.40% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.82% | 92.62% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.48% | 95.38% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.17% | 95.92% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.14% | 91.03% |
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.
| Conyza trihecatactis |
| PubChem | 163029449 |
| LOTUS | LTS0019528 |
| wikiData | Q105228997 |