(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-7-methyl-6-methylideneoctanoic acid
| Internal ID | 6d89a02a-a8dd-461c-8933-ff83b75a69c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-7-methyl-6-methylideneoctanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O4/c1-19(2)20(3)10-9-11-21(28(35)36)27-24(33)18-32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(27,32)7/h12,14,19,21,24-25,27,33H,3,9-11,13,15-18H2,1-2,4-8H3,(H,35,36)/t21-,24-,25+,27+,30-,31-,32+/m1/s1 |
| InChI Key | CFMRQQRDYDZRHX-FNOWEGRKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O4 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-7-methyl-6-methylideneoctanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/868037e0-8576-11ee-9128-a3dec779226d.jpg "2D Structure of (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-7-methyl-6-methylideneoctanoic acid")
| 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 | 97.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.77% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.46% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.97% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.89% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.20% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.11% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.17% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.02% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.55% | 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.
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| There are no matching plants. |
| PubChem | 162850681 |
| LOTUS | LTS0135409 |
| wikiData | Q104956743 |