4-[2-[5,5,8a-trimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Internal ID | d5953d64-2a67-4963-a8da-66c0dcd5cd7a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | 4-[2-[5,5,8a-trimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
SMILES (Canonical) | CC1(C2CCC(=C)C(C2(CCC1OC3C(C(C(C(O3)CO)O)O)O)C)CCC4=CCOC4=O)C |
SMILES (Isomeric) | CC1(C2CCC(=C)C(C2(CCC1OC3C(C(C(C(O3)CO)O)O)O)C)CCC4=CCOC4=O)C |
InChI | InChI=1S/C26H40O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h10,16-22,24,27-30H,1,5-9,11-13H2,2-4H3 |
InChI Key | PSPNWQVUNLLFDJ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H40O8 |
Molecular Weight | 480.60 g/mol |
Exact Mass | 480.27231823 g/mol |
Topological Polar Surface Area (TPSA) | 126.00 Ų |
XlogP | 2.50 |
There are no found synonyms. |
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 | 98.64% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.91% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.81% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.47% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.10% | 94.45% |
CHEMBL220 | P22303 | Acetylcholinesterase | 81.69% | 94.45% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.51% | 96.21% |
CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.13% | 92.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.41% | 92.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
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.
Andrographis paniculata |
PubChem | 73016961 |
LOTUS | LTS0018808 |
wikiData | Q105214320 |