(3S,4S)-3-[(E)-2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-3,4-dihydroxyoxolan-2-one
| Internal ID | 6cf6d12d-5f25-4581-9fa8-6b7d14e7ff6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3S,4S)-3-[(E)-2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-3,4-dihydroxyoxolan-2-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2C=CC3(C(COC3=O)O)O)(C)CO)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@]([C@@H]1CCC(=C)[C@@H]2/C=C/[C@@]3([C@H](COC3=O)O)O)(C)CO)O |
| InChI | InChI=1S/C20H30O6/c1-12-4-5-14-18(2,8-7-15(22)19(14,3)11-21)13(12)6-9-20(25)16(23)10-26-17(20)24/h6,9,13-16,21-23,25H,1,4-5,7-8,10-11H2,2-3H3/b9-6+/t13-,14+,15-,16-,18+,19+,20-/m0/s1 |
| InChI Key | YBXSJCQVCODUEQ-UTNDNSIVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (3S,4S)-3-[(E)-2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-3,4-dihydroxyoxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0a85ed10-8394-11ee-b6b8-c76e15c29c3e.jpg "2D Structure of (3S,4S)-3-[(E)-2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-3,4-dihydroxyoxolan-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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.93% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.85% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.22% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.39% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.37% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.93% | 95.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.78% | 99.43% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.67% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.65% | 98.95% |
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 | 163187150 |
| LOTUS | LTS0073489 |
| wikiData | Q105346104 |