Glycoside
...
GD120963

Name:
5-({3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-6-methyl-2-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate

Formula:
C64H100O26

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(=O)C(C)C)C(OC(=O)C=Cc5ccccc5)C4O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)CC)C2O)OC2C(O1)OC(CO)C(O)C2O

Aglycone:
CC(C)C(=O)O.CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(CO)C(O)C2O.O=C(O)C=Cc1ccccc1

Sugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 26 RingCount: 7
HBD: 8 FractionCSP3: 0.81
AlogP: 3.3 Num_rotatable_bonds: 19
MolWt: 1285.48 Num_heavy_atoms: 90
TPSA: 359.34 NumAromaticRings: 1

Unique Aglycone
AD00350
Formula: C4H8O2

Smiles:
CC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.75
AlogP: 0.73 Num_rotatable_bonds: 1
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 37.3 NumAromaticRings: 0
AD00362
Formula: C9H8O2

Smiles:
O=C(O)C=Cc1ccccc1
HBA: 2 RingCount: 1
HBD: 1 FractionCSP3: 0.0
AlogP: 1.78 Num_rotatable_bonds: 2
MolWt: 148.16 Num_heavy_atoms: 11
TPSA: 37.3 NumAromaticRings: 1
AD00363
Formula: C5H10O2

Smiles:
CCC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 1.12 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD01121
Formula: C28H50O11

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(CO)C(O)C2O
HBA: 11 RingCount: 3
HBD: 5 FractionCSP3: 0.96
AlogP: 1.68 Num_rotatable_bonds: 5
MolWt: 562.7 Num_heavy_atoms: 39
TPSA: 164.37 NumAromaticRings: 0

Sugarmoiety
SD00140

CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O