4-[2-[(1R,4aR,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Internal ID | 8f249918-142e-4199-bc68-eb87894f6266 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | 4-[2-[(1R,4aR,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O |
SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
InChI | InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19+,20-,21+,22-,24-,25+,26+/m1/s1 |
InChI Key | YGCYRQKJYWQXHG-ODABKHHWSA-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 | 2.60 |
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 | 99.25% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.94% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.09% | 96.61% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.24% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.93% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.44% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.04% | 92.50% |
CHEMBL1977 | P11473 | Vitamin D receptor | 83.27% | 99.43% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.15% | 95.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.69% | 94.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.20% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.13% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 81.90% | 97.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.75% | 95.93% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.57% | 94.73% |
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 | 162925346 |
LOTUS | LTS0198590 |
wikiData | Q105348014 |