(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | 42369fcc-ba56-4521-b2a8-2491e30c82da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1(C2CCC3C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@H]1CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C |
| InChI | InChI=1S/C29H48O3/c1-25(2)22-11-10-18-19(28(22,6)16-13-23(25)30)8-9-20-21(12-15-27(18,20)5)29(7)17-14-24(32-29)26(3,4)31/h18-22,24,31H,8-17H2,1-7H3/t18-,19+,20-,21+,22+,24-,27-,28-,29+/m1/s1 |
| InChI Key | YKASDLKPAGOAAC-MDJINJEMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/fcc97290-856e-11ee-bc6b-8118756bdc2d.jpg "2D Structure of (5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.09% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.88% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.86% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.55% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.97% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.95% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.48% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.37% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.87% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.02% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.84% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.68% | 92.62% |
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 rubiginosa |
| PubChem | 163065584 |
| LOTUS | LTS0081958 |
| wikiData | Q105349576 |