IBD Research Resource Center

BioID	bio198225
Name	None
ChEMBL ID	CHEMBL450890
Molecular Formula	C44H74O21
Molecular Weight	939.05
Molecular Weight (Monoisotopic)	938.4723
Type	Small molecule
Max Phase	--
Target ID	Tar81
Target Name	None
Synonyms	Cleistetroside-2
Smiles	CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
Inchi	InChI=1S/C44H74O21/c1-10-11-12-13-14-15-16-17-18-19-20-54-41-31(51)29(49)35(22(3)55-41)63-43-33(53)38(36(23(4)57-43)60-26(7)46)64-44-40(62-28(9)48)39(37(24(5)58-44)61-27(8)47)65-42-32(52)30(50)34(21(2)56-42)59-25(6)45/h21-24,29-44,49-53H,10-20H2,1-9H3/t21-,22-,23-,24-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44-/m0/s1
Inchi Key	LWOBLAUKUYVZAM-NQWKIUAWSA-N
Molecular Species	NEUTRAL
Targets	35.0
Bioactivities	71.0
Np Likeness Score	0.91
Records Key	['6', '3', '20, Cleistet-2']
Records Name	['Cleistetroside-2', 'Cleistetroside-2', '(2S,3R,4R,5S,6S)-4-((2S,3R,4S,5R,6S)-5-acetoxy-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-((2S,3S,4S,5R,6S)-3-acetoxy-6-((2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yloxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-4-yloxy)-6-methyltetrahydro-2H-pyran-3,5-diyl diacetate']
Withdrawn Flag	False
Orphan	-1