17-(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-1,3,12-triol
| Internal ID | 99e0cc72-64e5-41d0-b30e-224463134a15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-(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-1,3,12-triol |
| SMILES (Canonical) | CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O)O)C)C)O)C)O)OO |
| SMILES (Isomeric) | CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O)O)C)C)O)C)O)OO |
| InChI | InChI=1S/C30H52O6/c1-17(2)20(36-35)10-14-29(7,34)18-9-12-28(6)25(18)19(31)15-22-27(28,5)13-11-21-26(3,4)23(32)16-24(33)30(21,22)8/h18-25,31-35H,1,9-16H2,2-8H3 |
| InChI Key | BFAYWASUFSUKAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O6 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 17-(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-1,3,12-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c723d020-869c-11ee-bde6-cb2c84f747e7.jpg "2D Structure of 17-(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-1,3,12-triol")
| 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 | 99.00% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.74% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.96% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.83% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.76% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.44% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.41% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.74% | 95.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.36% | 97.64% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.54% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.33% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.56% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.43% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.36% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.17% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.13% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.96% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.70% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.29% | 97.14% |
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 | 162939143 |
| LOTUS | LTS0069717 |
| wikiData | Q104933882 |