(1R,3aR,5aR,5bR,7aR,11R,11aS,11bS,12R,13aR,13bS)-11,12-dihydroxy-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 17dd31a0-84c4-4a8c-96c0-b16e3e1bd005 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,7aR,11R,11aS,11bS,12R,13aR,13bS)-11,12-dihydroxy-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O4/c1-25(2)20-10-12-29(7)24(30(20,8)22(33)16-21(25)32)19(31)15-18-23-17(26(3,4)34)9-11-27(23,5)13-14-28(18,29)6/h17-20,22-24,31,33-34H,9-16H2,1-8H3/t17-,18-,19-,20+,22-,23-,24+,27-,28-,29-,30-/m1/s1 |
| InChI Key | JUGSVERKJDPTIE-GRUQDGSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,7aR,11R,11aS,11bS,12R,13aR,13bS)-11,12-dihydroxy-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/8c82a730-8569-11ee-980a-cbcab952650d.jpg "2D Structure of (1R,3aR,5aR,5bR,7aR,11R,11aS,11bS,12R,13aR,13bS)-11,12-dihydroxy-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.43% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.51% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.62% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.39% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.16% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.80% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.10% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.14% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.67% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.05% | 97.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.19% | 88.84% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.03% | 96.43% |
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.
| Salvia deserta |
| PubChem | 21672696 |
| LOTUS | LTS0163947 |
| wikiData | Q105135226 |