(4E,5R)-4-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-3-one
| Internal ID | b256af49-6ae8-4949-82f2-806797249c72 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | (4E,5R)-4-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-3-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2CC=C3C(OCC3=O)O)(C)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@@]([C@@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](OCC3=O)O)(C)CO)O |
| InChI | InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14,16-18,21,23-24H,1,4,6-11H2,2-3H3/b13-5-/t14-,16-,17-,18-,19+,20+/m1/s1 |
| InChI Key | ASLUCFFROXVMFL-HIMCZHOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (4E,5R)-4-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/88adf6d0-861b-11ee-b47e-7367a7223ed8.jpg "2D Structure of (4E,5R)-4-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-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 | 93.34% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.29% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.26% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.24% | 99.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.33% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.03% | 85.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.46% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.91% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.21% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.14% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.82% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.54% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.21% | 90.24% |
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 |
| Ipomoea nil |
| PubChem | 162849050 |
| LOTUS | LTS0269349 |
| wikiData | Q105158934 |