(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5S,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 | 67370e28-b726-46a4-baeb-738280e43e82 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5S,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C |
SMILES (Isomeric) | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C |
InChI | InChI=1S/C54H92O22/c1-24(2)10-9-16-54(8,76-48-44(68)40(64)37(61)30(73-48)23-69-46-42(66)38(62)34(58)27(20-55)70-46)26-13-18-52(6)25(26)11-12-32-51(5)17-15-33(50(3,4)31(51)14-19-53(32,52)7)74-49-45(41(65)36(60)29(22-57)72-49)75-47-43(67)39(63)35(59)28(21-56)71-47/h10,25-49,55-68H,9,11-23H2,1-8H3/t25-,26+,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,51+,52-,53-,54+/m1/s1 |
InChI Key | LGUXGTQKNVOCIU-KHQNKOEJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H92O22 |
Molecular Weight | 1093.30 g/mol |
Exact Mass | 1092.60802456 g/mol |
Topological Polar Surface Area (TPSA) | 357.00 Ų |
XlogP | 1.60 |
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 | 97.46% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.41% | 96.61% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.04% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.84% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.51% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.96% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.46% | 97.36% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.69% | 100.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.34% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.47% | 94.75% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.45% | 92.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.27% | 97.14% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.24% | 93.04% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.02% | 92.94% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.10% | 95.71% |
CHEMBL2581 | P07339 | Cathepsin D | 82.50% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.81% | 99.17% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.92% | 96.90% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.77% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.03% | 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.
Panax notoginseng |
PubChem | 162989990 |
LOTUS | LTS0190788 |
wikiData | Q105151588 |