Notoginsenoside R4

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL502073
PubChem:	44592854
IUPAC:	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-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-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Standard InChI:	InChI=1S/C58H98O27/c1-23(2)10-9-13-58(8,85-52-46(75)41(70)39(68)31(83-52)22-79-50-45(74)40(69)38(67)30(82-50)21-78-49-43(72)35(64)26(61)19-76-49)24-11-15-56(6)34(24)25(60)16-32-55(5)14-12-33(63)54(3,4)48(55)28(17-57(32,56)7)80-53-47(42(71)37(66)29(18-59)81-53)84-51-44(73)36(65)27(62)20-77-51/h10,24-53,59-75H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51-,52-,53+,55+,56+,57+,58-/m0/s1
Standard InChI Key:	XEEFSHTUESCNEP-ICNXTIMXSA-N
SMILES:	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

Molecular propeties
AlogP:	-5.9445
Hydrogen bonds acceptors:	27
Hydrogen bonds donors:	17
Rotatable bonds:	17
Number of rings:	9
Molecular Weight:	1226.63
Topological polar surface area:	436
Number of aromatic rings:	0
Fsp3:	0.966
Number of carbons:	58

Plant sources

Part of plant	Plant name	Ref.
Rubra	Panax ginseng

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.