(3S,5S,10S,13S,14S,17S)-17-[(2S,5S)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 9abaf43b-8463-453e-bf70-2760c1365ddf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5S,10S,13S,14S,17S)-17-[(2S,5S)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O2/c1-20(2)31(9,33)19-12-21(3)22-13-17-30(8)24-10-11-25-27(4,5)26(32)15-16-28(25,6)23(24)14-18-29(22,30)7/h21-22,25-26,32-33H,1,10-19H2,2-9H3/t21-,22-,25+,26-,28+,29-,30+,31-/m0/s1 |
| InChI Key | NRRWCVYKSYEFCO-SQWOKEPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of (3S,5S,10S,13S,14S,17S)-17-[(2S,5S)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6c905e40-85d5-11ee-a556-bd192721d989.jpg "2D Structure of (3S,5S,10S,13S,14S,17S)-17-[(2S,5S)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.04% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.07% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 87.34% | 95.42% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.68% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.55% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.75% | 99.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.45% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.10% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.08% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.42% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.85% | 89.05% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.72% | 92.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.36% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.31% | 99.35% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.02% | 94.75% |
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.
| Euphorbia corollata |
| PubChem | 162999332 |
| LOTUS | LTS0098633 |
| wikiData | Q105184789 |