(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Internal ID | 76f7befd-6c65-457c-9cf3-9cfe005564eb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]oxyoxan-2-yl]methoxy]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)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C |
SMILES (Isomeric) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C |
InChI | InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23?,24?,25-,26-,27-,28?,29?,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45?,46?,47?,48?/m1/s1 |
InChI Key | ZRBFCAALKKNCJG-RKYRNPBNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H82O18 |
Molecular Weight | 947.20 g/mol |
Exact Mass | 946.55011576 g/mol |
Topological Polar Surface Area (TPSA) | 298.00 Ų |
XlogP | 1.90 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.85% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.06% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.63% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.50% | 96.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.37% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.25% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.38% | 95.50% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.03% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.90% | 97.36% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.71% | 96.61% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.59% | 97.79% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.83% | 97.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.54% | 82.69% |
CHEMBL2581 | P07339 | Cathepsin D | 82.96% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.79% | 94.45% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.64% | 95.38% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.04% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.73% | 93.04% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.42% | 96.90% |
CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.10% | 89.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.06% | 100.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.04% | 95.83% |
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 notoginseng |
Panax pseudoginseng |
Panax quinquefolius |
Panax vietnamensis |
PubChem | 11968566 |
LOTUS | LTS0219294 |
wikiData | Q105381860 |