(3'R,5R,5'S,10S,13S,14S,17S)-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-5'-propanoylspiro[2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
| Internal ID | 732747b8-8134-4c02-8e15-444c21ffef2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3'R,5R,5'S,10S,13S,14S,17S)-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-5'-propanoylspiro[2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one |
| SMILES (Canonical) | CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(CO)CO)C)C)C)C |
| SMILES (Isomeric) | CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CCC(=O)C5(CO)CO)C)C)C)C |
| InChI | InChI=1S/C29H44O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-23,30-31H,6-17H2,1-5H3/t18-,22+,23-,25-,26+,27+,29+/m1/s1 |
| InChI Key | DIKWKAQBKMFLHS-NUBRUUBOSA-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 | 3.50 |
| There are no found synonyms. |
![2D Structure of (3'R,5R,5'S,10S,13S,14S,17S)-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-5'-propanoylspiro[2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/61ccf320-84a4-11ee-8c0c-efd22fc8a6df.jpg "2D Structure of (3'R,5R,5'S,10S,13S,14S,17S)-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-5'-propanoylspiro[2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-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 | 98.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.49% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.23% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.92% | 95.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.94% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.09% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.13% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.19% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.82% | 95.50% |
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.
| Leopoldia comosa |
| PubChem | 163032867 |
| LOTUS | LTS0078020 |
| wikiData | Q104981443 |