2-[[6-[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 11f84e3a-c3ab-4bc4-a72b-0d33540f3013 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 2-[[6-[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C |
SMILES (Isomeric) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C |
InChI | InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3 |
InChI Key | GZYPWOGIYAIIPV-UHFFFAOYSA-N |
Popularity | 564 references in papers |
Molecular Formula | C54H92O23 |
Molecular Weight | 1109.30 g/mol |
Exact Mass | 1108.60293918 g/mol |
Topological Polar Surface Area (TPSA) | 377.00 Ų |
XlogP | 0.30 |
2-[[6-[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
MFCD00133367 |
NSC310103 |
SY068870 |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL3038455 | P54646 | AMPK alpha2/beta1/gamma1 |
16.8 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.69% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.37% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.17% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.04% | 97.36% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.03% | 95.50% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.98% | 92.94% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.01% | 96.61% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.03% | 100.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.42% | 97.79% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.23% | 95.58% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.10% | 97.14% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.16% | 100.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.12% | 93.04% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.80% | 96.90% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.06% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 82.00% | 98.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.38% | 82.69% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.30% | 95.38% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.04% | 95.83% |
CHEMBL5028 | O14672 | ADAM10 | 80.79% | 97.50% |
CHEMBL1977 | P11473 | Vitamin D receptor | 80.64% | 99.43% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.47% | 92.50% |
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.
Gynostemma pentaphyllum |
Panax ginseng |
Panax japonicus |
Panax notoginseng |
Panax quinquefolius |
Panax vietnamensis |
Polygonatum kingianum |
PubChem | 432524 |
LOTUS | LTS0189259 |
wikiData | Q105024734 |