(5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | dfd24a29-15b8-4d1d-93f8-558a7194ef81 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C5C(C(C(O5)(C)C)O)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C5[C@@H]([C@@H](C(O5)(C)C)O)O |
| InChI | InChI=1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24?,25+,28-,29+,30-/m1/s1 |
| InChI Key | QVEUBDDZMCFHNJ-UTEGIPINSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b59332a0-84a8-11ee-8a5c-4b363a72c972.jpg "2D Structure of (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.63% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.54% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.79% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.42% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.85% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.04% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.07% | 85.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.08% | 95.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.89% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.78% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.89% | 82.69% |
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.
| Cedrela fissilis |
| PubChem | 162888037 |
| LOTUS | LTS0171206 |
| wikiData | Q105228630 |