(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
| Internal ID | fad2244c-7e1d-4f68-bbe3-75a28d44c7ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
| SMILES (Canonical) | CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C |
| SMILES (Isomeric) | CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)C)C |
| InChI | InChI=1S/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-23,30,32H,7-16H2,1-6H3/t17-,21+,22-,23+,25-,26-,27+,28-,29+/m1/s1 |
| InChI Key | HJQFQTJAYYPCLS-HXCXCJAGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O5 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/cbb58950-867c-11ee-a146-170ca5b2f131.jpg "2D Structure of (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-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 | 96.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.10% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.71% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.25% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.11% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.93% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.07% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.02% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.46% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.42% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.22% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.72% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.12% | 97.79% |
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.
| Eucomis schijffii |
| Leopoldia comosa |
| PubChem | 14634458 |
| LOTUS | LTS0146515 |
| wikiData | Q105029392 |