(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,6,8a-trimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
| Internal ID | f2dcf8e0-e50b-4439-86d4-582f75f56b17 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,6,8a-trimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)(C)O |
| SMILES (Isomeric) | C[C@@]12CC[C@@]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C\3/[C@@H](COC3=O)O)(C)CO)(C)O |
| InChI | InChI=1S/C21H32O5/c1-13-5-8-17-19(2,9-10-21(4,25)20(17,3)12-22)15(13)7-6-14-16(23)11-26-18(14)24/h6,15-17,22-23,25H,1,5,7-12H2,2-4H3/b14-6-/t15-,16-,17+,19+,20+,21-/m1/s1 |
| InChI Key | WKFSJLUSCTXPOR-DPHYRNIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,6,8a-trimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2911b4b0-8553-11ee-be0e-130864999950.jpg "2D Structure of (3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,6,8a-trimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.81% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.30% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.12% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.94% | 96.61% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.45% | 99.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.01% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.62% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.17% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
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 | 163193646 |
| LOTUS | LTS0083650 |
| wikiData | Q105307297 |