(5R,7R,8S,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | b7c19368-5125-48ee-a7d7-a499a9a61ca4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (5R,7R,8S,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1(C2CC(C3(C4CCC(C4(CCC3C2(C=CC1=O)C)C)C5CC(OC5OC)C6C(O6)(C)C)C)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1CC[C@H]2[C@@H]5C[C@@H](O[C@H]5OC)[C@H]6C(O6)(C)C)C)O)(C)C)C |
| InChI | InChI=1S/C31H48O5/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(35-26(17)34-8)25-28(3,4)36-25)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h12,14,17-22,24-26,33H,9-11,13,15-16H2,1-8H3/t17-,18-,19+,20?,21+,22-,24+,25-,26+,29-,30+,31-/m0/s1 |
| InChI Key | PPZXDUFPMKSAJC-PJFQGQSISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (5R,7R,8S,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/13e165a0-8606-11ee-b70a-15dbec34d1a0.jpg "2D Structure of (5R,7R,8S,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,14,15,16,17-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 | 96.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.47% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.23% | 96.43% |
| CHEMBL204 | P00734 | Thrombin | 86.09% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.89% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.05% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.96% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.77% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.52% | 95.93% |
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.
| Turraea pubescens |
| PubChem | 73353442 |
| LOTUS | LTS0162621 |
| wikiData | Q105213118 |