(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 7bb265c5-004d-41ed-b9fa-03f83e4c1b07 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C |
SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)O |
InChI | InChI=1S/C42H72O15/c1-37(2,53)12-9-13-42(8,57-36-33(52)31(50)29(48)24(19-44)56-36)20-10-15-40(6)27(20)21(45)16-25-39(5)14-11-26(46)38(3,4)34(39)22(17-41(25,40)7)54-35-32(51)30(49)28(47)23(18-43)55-35/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3/b12-9+/t20-,21+,22-,23+,24+,25+,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,39+,40+,41+,42-/m0/s1 |
InChI Key | HMCPMOZTKYWJSJ-YAYYJKCKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H72O15 |
Molecular Weight | 817.00 g/mol |
Exact Mass | 816.48712159 g/mol |
Topological Polar Surface Area (TPSA) | 259.00 Ų |
XlogP | 1.00 |
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 | 97.85% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.33% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.55% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.78% | 95.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.60% | 96.61% |
CHEMBL1977 | P11473 | Vitamin D receptor | 88.96% | 99.43% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.53% | 92.94% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.20% | 100.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.09% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.55% | 95.50% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.40% | 90.24% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.12% | 100.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.87% | 97.79% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.63% | 96.21% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.18% | 95.38% |
CHEMBL220 | P22303 | Acetylcholinesterase | 81.83% | 94.45% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.04% | 94.23% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.31% | 97.14% |
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 ginseng |
Panax japonicus |
Panax notoginseng |
PubChem | 10676870 |
LOTUS | LTS0263097 |
wikiData | Q105030455 |