4'-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
| Internal ID | 8b521201-098f-4c9c-89cc-b27aaf535f58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4'-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O5/c1-7-20(31)24-23(33)17(2)29(34-24)15-14-27(5)19-8-9-21-25(3,18(19)10-13-28(27,29)6)12-11-22(32)26(21,4)16-30/h17,21,23-24,30,33H,7-16H2,1-6H3 |
| InChI Key | MMHIRXWRADMMCA-UHFFFAOYSA-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 | 4.30 |
| There are no found synonyms. |
![2D Structure of 4'-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-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/eca6cff0-85a8-11ee-ac47-e9f668bcd49d.jpg "2D Structure of 4'-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.38% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.88% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.86% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.42% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.33% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.01% | 96.77% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.99% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.16% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.47% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.58% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.51% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.62% | 96.43% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.13% | 80.00% |
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.
| Merwilla plumbea |
| PubChem | 162970299 |
| LOTUS | LTS0058222 |
| wikiData | Q105167740 |