(5R,7R,10S,13S,14S,17S)-7-hydroxy-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 99232080-a0ed-46fc-bd4e-bda7b28fcac9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,7R,10S,13S,14S,17S)-7-hydroxy-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-18(2)15-20(31)16-19(3)21-9-14-30(8)26-22(10-13-29(21,30)7)28(6)12-11-25(33)27(4,5)24(28)17-23(26)32/h15,19-21,23-24,31-32H,9-14,16-17H2,1-8H3/t19-,20-,21-,23+,24-,28+,29-,30+/m0/s1 |
| InChI Key | RJXSMALGDPXUIM-FHMQCUFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (5R,7R,10S,13S,14S,17S)-7-hydroxy-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ee9aa510-8542-11ee-a72e-75cfddc316f0.jpg "2D Structure of (5R,7R,10S,13S,14S,17S)-7-hydroxy-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.18% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.44% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.59% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.20% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.51% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.49% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.51% | 95.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.71% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.29% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.13% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.61% | 93.03% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.08% | 88.84% |
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.
| Didymocheton macranthum |
| PubChem | 15894660 |
| LOTUS | LTS0204740 |
| wikiData | Q105034472 |