Helianthoside 2

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL388346
PubChem:	44423116
IUPAC:	[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Standard InChI:	InChI=1S/C64H104O30/c1-24-36(70)40(74)44(78)53(85-24)92-50-47(81)56(88-31(21-66)49(50)91-52-43(77)37(71)28(67)22-83-52)89-35-13-14-61(7)32(60(35,5)6)12-15-62(8)33(61)11-10-26-27-18-59(3,4)16-17-64(27,34(69)19-63(26,62)9)58(82)94-57-51(38(72)29(68)23-84-57)93-54-46(80)42(76)48(25(2)86-54)90-55-45(79)41(75)39(73)30(20-65)87-55/h10,24-25,27-57,65-81H,11-23H2,1-9H3/t24-,25-,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-,54-,55-,56-,57-,61-,62+,63+,64+/m0/s1
Standard InChI Key:	SNAUYRCWNWNXAE-NCXXKHKJSA-N
SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

Molecular propeties
AlogP:	-7.0608
Hydrogen bonds acceptors:	30
Hydrogen bonds donors:	17
Rotatable bonds:	15
Number of rings:	11
Molecular Weight:	1352.66
Topological polar surface area:	472
Number of aromatic rings:	0
Fsp3:	0.953
Number of carbons:	64

Plant sources

Part of plant	Plant name	Ref.
Plant	Helianthus annuus

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.