(2R,3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol
| Internal ID | 90068935-72d4-47f2-b67c-9293cfc20b7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R,3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC(C)(C(CO)O)O |
| SMILES (Isomeric) | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC[C@](C)([C@@H](CO)O)O |
| InChI | InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h16-17,21-23H,6-13H2,1-5H3/t16-,17+,19+,20+/m0/s1 |
| InChI Key | TWZQRBKMQYAKGQ-ONCXSQPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H36O3 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/63dd39a0-8570-11ee-ad51-d95441df47fb.jpg "2D Structure of (2R,3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.63% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.05% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.90% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.08% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.95% | 94.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.42% | 99.43% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.14% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.64% | 97.79% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.27% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.24% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.82% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.27% | 97.64% |
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.
| Blepharizonia plumosa |
| Madia sativa |
| PubChem | 162851745 |
| LOTUS | LTS0043285 |
| wikiData | Q105266308 |