Chakasaponin Ii

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL1835849
PubChem:	56661893
IUPAC:	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Standard InChI:	InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12+,26-13+/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1
Standard InChI Key:	PGWPRNGBVSFHFT-QUMPJBATSA-N
SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)[C@@H](O)[C@H]([C@@]3([C@H]4CC(C)(C)[C@H]([C@@H]3OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O)C)C)O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)O

Molecular propeties
AlogP:	-2.7897
Hydrogen bonds acceptors:	27
Hydrogen bonds donors:	14
Rotatable bonds:	17
Number of rings:	9
Molecular Weight:	1272.61
Topological polar surface area:	427
Number of aromatic rings:	0
Fsp3:	0.855
Number of carbons:	62

Plant sources

Part of plant	Plant name	Ref.
Plant	Camellia sinensis

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.