[(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-17-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | aa54d3b8-64ca-4b86-b6f2-a9254d14eb03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-17-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O6/c1-20-11-13-27(41-31(20)38-10)21(2)26-19-30(40-23(4)37)35(9)25-12-14-28-32(5,6)29(39-22(3)36)16-17-33(28,7)24(25)15-18-34(26,35)8/h11-12,15,21,26-31H,13-14,16-19H2,1-10H3/t21-,26+,27-,28-,29-,30-,31-,33+,34+,35+/m0/s1 |
| InChI Key | HHNPOSFICBKHFZ-JSZHAXGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H52O6 |
| Molecular Weight | 568.80 g/mol |
| Exact Mass | 568.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-17-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9a9c5c10-854c-11ee-bc5c-6d4faeea91ab.jpg "2D Structure of [(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-17-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.68% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.47% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.05% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.35% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.92% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.57% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.03% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.65% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.47% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.19% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.81% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.65% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.63% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.36% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.42% | 97.21% |
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.
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| There are no matching plants. |
| PubChem | 163007845 |
| LOTUS | LTS0134345 |
| wikiData | Q105028396 |