(3S,4R,5S)-4-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]oxolan-2-one
| Internal ID | c8f21919-b986-43cc-8867-d5932f7533e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4R,5S)-4-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H48O6/c1-22(19-39)16-27-32(41)31(33(42)44-27)25-11-15-38-20-37(25,38)14-12-28-34(2)13-10-24-17-26(23-8-6-5-7-9-23)43-21-35(24,3)29(34)18-30(40)36(28,38)4/h5-10,12,14,16,25-32,39-41H,11,13,15,17-21H2,1-4H3/b22-16+/t25-,26-,27-,28+,29+,30+,31-,32-,34+,35-,36-,37+,38+/m0/s1 |
| InChI Key | YFLFZSFVUVLDTP-MFTYLOPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H48O6 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5S)-4-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8c047090-8638-11ee-86c3-b7f654be559e.jpg "2D Structure of (3S,4R,5S)-4-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]oxolan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.94% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.95% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.85% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.83% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.54% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.97% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.84% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.39% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.34% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.33% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.53% | 97.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.36% | 95.00% |
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.
| Dichapetalum madagascariense |
| PubChem | 102003024 |
| LOTUS | LTS0076146 |
| wikiData | Q105347652 |