(1R,5aS,5bR,7aR,11aR,11bS,13R,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-9-one
| Internal ID | 41a61b61-fbd3-4f82-b284-5f96e1585d19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1R,5aS,5bR,7aR,11aR,11bS,13R,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h6,15-17,19-21,27-28H,7-13H2,1-5H3/t15-,16-,17+,19+,20-,21+,23-,24-,25+/m0/s1 |
| InChI Key | KHYDTIKDUFOUBY-BOKACIBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1R,5aS,5bR,7aR,11aR,11bS,13R,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/b465afc0-854a-11ee-8ec0-3790d5bdd145.jpg "2D Structure of (1R,5aS,5bR,7aR,11aR,11bS,13R,13aS,13bR)-1,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-9-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.46% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.22% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.29% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.67% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.82% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.28% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.99% | 94.75% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.56% | 88.84% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.55% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.95% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.71% | 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.
| There are no matching plants. |
| PubChem | 163003226 |
| LOTUS | LTS0132097 |
| wikiData | Q105141376 |