(1R,5bS,11aS,13R,13aS,13bS)-5b-(hydroxymethyl)-8,8,11a,13a-tetramethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[2,1-c]furan-1,13-diol
| Internal ID | fd10c2e4-f72e-4dfa-aac6-6e0a98fa82e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1R,5bS,11aS,13R,13aS,13bS)-5b-(hydroxymethyl)-8,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC(C4(C3CC=C5C4C(OC5)O)C)O)CO)C)C |
| SMILES (Isomeric) | C[C@]12CCCC(C1CC[C@@]3(C2C[C@H]([C@]4(C3CC=C5[C@@H]4[C@@H](OC5)O)C)O)CO)(C)C |
| InChI | InChI=1S/C25H40O4/c1-22(2)9-5-10-23(3)16(22)8-11-25(14-26)17-7-6-15-13-29-21(28)20(15)24(17,4)19(27)12-18(23)25/h6,16-21,26-28H,5,7-14H2,1-4H3/t16?,17?,18?,19-,20-,21-,23+,24-,25-/m1/s1 |
| InChI Key | PKVICYZLWZIYRA-PUNZARHASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 3.90 |
| BDBM50192926 |
| (1R,5bS,11aS,13R,13aS,13bS)-5b-(hydroxymethyl)-8,8,11a,13a-tetramethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[2,1-c]furan-1,13-diol |
![2D Structure of (1R,5bS,11aS,13R,13aS,13bS)-5b-(hydroxymethyl)-8,8,11a,13a-tetramethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[2,1-c]furan-1,13-diol](https://plantaedb.com/storage/docs/compounds/2023/11/df3e47b0-85bd-11ee-9661-6fdf98475274.jpg "2D Structure of (1R,5bS,11aS,13R,13aS,13bS)-5b-(hydroxymethyl)-8,8,11a,13a-tetramethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[2,1-c]furan-1,13-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 | 97.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.53% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.91% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.69% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.44% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.27% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.50% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.42% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.18% | 94.75% |
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.
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| There are no matching plants. |
| PubChem | 21778741 |
| LOTUS | LTS0058019 |
| wikiData | Q105210683 |