(1R,2S,4aR,6S,8aS)-1-[2-[(1R,2S,4aR,6S,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol
| Internal ID | 9726d11d-c838-4c41-b55b-ef0da1aa56d9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1R,2S,4aR,6S,8aS)-1-[2-[(1R,2S,4aR,6S,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol |
| SMILES (Canonical) | CC1(C2CCC(C(C2(CCC1O)C)CCC3C(CCC4C3(CCC(C4(C)C)O)C)O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)(C)C)O |
| InChI | InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23-,24-,27+,28+/m0/s1 |
| InChI Key | AGTWEFWCYVDEIC-JHFRQDOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O4 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4aR,6S,8aS)-1-[2-[(1R,2S,4aR,6S,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/56d8a8c0-8622-11ee-a624-afba635b88ee.jpg "2D Structure of (1R,2S,4aR,6S,8aS)-1-[2-[(1R,2S,4aR,6S,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.06% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.70% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.70% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.02% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.67% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.30% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.77% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.63% | 90.17% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.90% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.85% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.54% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.28% | 95.50% |
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.
| Lycopodium japonicum |
| PubChem | 12137295 |
| LOTUS | LTS0245536 |
| wikiData | Q104912036 |