(3S,4S,5R)-4-[(2S,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
| Internal ID | dcb9d324-4de4-47b9-88db-d09f429f0969 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4S,5R)-4-[(2S,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one |
| SMILES (Canonical) | CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5(C4(CC(C(C5)O)O)C)O)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@@H]4C3=CC(=O)[C@]5([C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O)O |
| InChI | InChI=1S/C29H44O9/c1-14-16(15(2)38-24(14)34)10-22(32)27(5,35)21-7-9-28(36)18-11-23(33)29(37)13-20(31)19(30)12-26(29,4)17(18)6-8-25(21,28)3/h11,14-17,19-22,30-32,35-37H,6-10,12-13H2,1-5H3/t14-,15+,16-,17+,19-,20+,21-,22-,25+,26+,27+,28+,29+/m0/s1 |
| InChI Key | YQCOGGGDJXBMBU-SELQYXHCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O9 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5R)-4-[(2S,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/aa3cfe60-85ac-11ee-ac7d-f300d7c595e3.jpg "2D Structure of (3S,4S,5R)-4-[(2S,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.45% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.59% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.04% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.99% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.44% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.41% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.20% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.51% | 94.78% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.14% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.03% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.10% | 96.43% |
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.
| Cyathula capitata |
| PubChem | 163067538 |
| LOTUS | LTS0247141 |
| wikiData | Q105352144 |