(3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
| Internal ID | 2660feaa-6570-4676-ba62-508bd398dba3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O5/c1-18(2)21(35-34)10-16-30(8,33)19-9-14-29(7)25(19)20(31)17-23-27(5)13-12-24(32)26(3,4)22(27)11-15-28(23,29)6/h19-25,31-34H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25-,27-,28+,29+,30-/m0/s1 |
| InChI Key | UWIHHQICCZWZDL-RDWRZFHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O5 |
| Molecular Weight | 492.70 g/mol |
| Exact Mass | 492.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c35a7f40-85c2-11ee-adf0-ff4f65eb7984.jpg "2D Structure of (3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol")
| 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 | 98.47% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.80% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.85% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.52% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.87% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.24% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.50% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.68% | 94.45% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.87% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.82% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.59% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.50% | 95.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.78% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.98% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.44% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.36% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.77% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.73% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.12% | 98.10% |
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.
| Proboscidea louisianica |
| PubChem | 101514226 |
| LOTUS | LTS0094153 |
| wikiData | Q105280385 |