(2R,5S,6S)-6-hydroxy-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-one
| Internal ID | 5895846e-1ea1-4154-a4dd-67e569c73004 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,5S,6S)-6-hydroxy-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17-16-21(31)24(27(3,4)34)35-25(17)33/h8,17-19,22-25,32-34H,9-16H2,1-7H3/t17-,18-,19-,22-,23+,24-,25-,28+,29-,30+/m0/s1 |
| InChI Key | FDMHQANAZSMBRL-FZVINHAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (2R,5S,6S)-6-hydroxy-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d4d3a170-883f-11ee-9b6b-95cfd5ef2697.jpg "2D Structure of (2R,5S,6S)-6-hydroxy-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-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 | 97.22% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.57% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.08% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.28% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.65% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.72% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.27% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.46% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.33% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.07% | 85.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.00% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.68% | 97.14% |
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.
| Aglaia spectabilis |
| PubChem | 163084845 |
| LOTUS | LTS0233893 |
| wikiData | Q104993646 |