(5R,10S,13R,14R,17R)-17-[(2R,4S)-4-methoxy-6-methyl-5-methylideneheptan-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 | e0ac70eb-19dc-454f-9322-351d13a2acff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-17-[(2R,4S)-4-methoxy-6-methyl-5-methylideneheptan-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) | CC(C)C(=C)C(CC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)OC |
| SMILES (Isomeric) | C[C@H](C[C@@H](C(=C)C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C32H52O2/c1-20(2)22(4)26(34-10)19-21(3)23-13-17-32(9)25-11-12-27-29(5,6)28(33)15-16-30(27,7)24(25)14-18-31(23,32)8/h20-21,23,26-27H,4,11-19H2,1-3,5-10H3/t21-,23-,26+,27+,30-,31-,32+/m1/s1 |
| InChI Key | OQVOTEHDKNAAKW-RDXQEYJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of (5R,10S,13R,14R,17R)-17-[(2R,4S)-4-methoxy-6-methyl-5-methylideneheptan-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/2023/11/4f762460-8561-11ee-93a7-af2c59ffa703.jpg "2D Structure of (5R,10S,13R,14R,17R)-17-[(2R,4S)-4-methoxy-6-methyl-5-methylideneheptan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 93.19% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.20% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 90.97% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.03% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.33% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.81% | 94.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.35% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.93% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.73% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.43% | 93.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.47% | 91.71% |
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.
| Amentotaxus formosana |
| PubChem | 15923327 |
| LOTUS | LTS0210393 |
| wikiData | Q105197273 |