(3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
| Internal ID | 48edadfb-6560-4a1b-8504-ef6b82714f2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2CC(C3C(COC3=O)O)O)(C)CO)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C[C@@H]([C@@H]3[C@@H](COC3=O)O)O)(C)CO)O |
| InChI | InChI=1S/C20H32O6/c1-11-4-5-15-19(2,7-6-16(24)20(15,3)10-21)12(11)8-13(22)17-14(23)9-26-18(17)25/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16-,17-,19-,20+/m1/s1 |
| InChI Key | NLYQWYLWLQBMPF-ZNTRMOQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O6 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/39b7d520-8398-11ee-a266-6975c353c96a.jpg "2D Structure of (3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.15% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.59% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.37% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.38% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.83% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.58% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.60% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.01% | 85.14% |
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.
| Andrographis paniculata |
| PubChem | 154495952 |
| LOTUS | LTS0091065 |
| wikiData | Q105181644 |