1-[(2S,3S,4aR,6aS,10aS,10bR)-2-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
| Internal ID | 94f3688c-551c-4dd3-9b4d-1b4a950edc3a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1-[(2S,3S,4aR,6aS,10aS,10bR)-2-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC(C(O3)(C)C(CO)O)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@@H]([C@@](O3)(C)C(CO)O)O)C)(C)C |
| InChI | InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13(17)7-10-19(4)14(18)11-15(22)20(5,24-19)16(23)12-21/h13-16,21-23H,6-12H2,1-5H3/t13-,14+,15-,16?,18-,19+,20-/m0/s1 |
| InChI Key | UITMROQWAHVTMT-KXVPDQCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O4 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 1-[(2S,3S,4aR,6aS,10aS,10bR)-2-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/87af0970-8531-11ee-ac6f-c1ac4de77cab.jpg "2D Structure of 1-[(2S,3S,4aR,6aS,10aS,10bR)-2-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.29% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.51% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.91% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.19% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.82% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.23% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.50% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.10% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.45% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.81% | 90.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.12% | 97.50% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.91% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.07% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.03% | 89.05% |
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.
| Grindelia tarapacana |
| PubChem | 101682562 |
| LOTUS | LTS0020838 |
| wikiData | Q105273574 |