(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid
| Internal ID | a017f65e-5797-469b-80ee-240d80ce4fbc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O10/c1-20(38)45-29-25(46-31(42)37(9,44)19-28(39)40)18-34(6)23-15-17-35(7)22(21-10-13-27(33(4,5)43)47-30(21)41)14-16-36(35,8)24(23)11-12-26(34)32(29,2)3/h21-22,25-27,29-30,41,43-44H,10-19H2,1-9H3,(H,39,40)/t21-,22-,25-,26+,27+,29+,30-,34-,35-,36+,37+/m1/s1 |
| InChI Key | JNRQRPKBDLOHNR-DYQJGKGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H58O10 |
| Molecular Weight | 662.80 g/mol |
| Exact Mass | 662.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6677d130-857a-11ee-8165-5183c1793f8d.jpg "2D Structure of (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid")
| 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 | 97.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.18% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.53% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.94% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.13% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.68% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.43% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.86% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.59% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.61% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.19% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.09% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.72% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.69% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.10% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
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.
| There are no matching plants. |
| PubChem | 163104592 |
| LOTUS | LTS0124056 |
| wikiData | Q105132074 |