(2S,3R,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol
| Internal ID | fb216f36-7132-4058-b802-f2ddea73791f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,3R,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H44O6/c1-16(10-14-26)7-8-19-24(4)12-6-11-23(2,3)18(24)9-13-25(19,5)31-22-21(29)20(28)17(27)15-30-22/h10,17-22,26-29H,6-9,11-15H2,1-5H3/b16-10+/t17-,18-,19+,20-,21+,22-,24-,25+/m0/s1 |
| InChI Key | MMJYNAIFRKURTQ-QOXWIIKSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H44O6 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0fcdf290-853d-11ee-8c4f-c5fca777d215.jpg "2D Structure of (2S,3R,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-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 | 98.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.01% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 94.60% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.40% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.83% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.76% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.20% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.07% | 83.82% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.47% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.97% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.34% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.29% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.39% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.38% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.03% | 96.38% |
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.
| Eschenbachia blinii |
| PubChem | 14633110 |
| LOTUS | LTS0115643 |
| wikiData | Q105167821 |