Glycoside
...
GD119931

Name:
Calysolin Ii

Formula:
C66H110O30

Smiles:
CC=C(C)C(=O)OC1C(C)OC(OC2C3OC(CO)C(O)C2OC2OC(COC4OC(CO)C(O)C(O)C4OC(=O)CCCCCCCCCC(CCCCC)OC4OC(C)C(O)C(O)C4O3)C(OC(=O)C(C)CC)C(OC(=O)C(C)CC)C2O)C(OC(=O)C(C)C(C)O)C1O

Aglycone:
CC(O)C(C)C(=O)O.CC=C(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OCC3OC(OC4C(O)C(CO)OC(OC5C(O1)OC(C)C(O)C5O)C4O)C(O)C(OC(=O)C(C)CC)C3OC(=O)C(C)CC)OC(CO)C(O)C2O

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 30 RingCount: 6
HBD: 10 FractionCSP3: 0.89
AlogP: 1.46 Num_rotatable_bonds: 19
MolWt: 1383.58 Num_heavy_atoms: 96
TPSA: 426.1 NumAromaticRings: 0

Unique Aglycone
AD00342
Formula: C5H8O2

Smiles:
CC=C(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.4
AlogP: 1.04 Num_rotatable_bonds: 1
MolWt: 100.12 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD02264
Formula: C5H10O3

Smiles:
CC(O)C(C)C(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.8
AlogP: 0.09 Num_rotatable_bonds: 2
MolWt: 118.13 Num_heavy_atoms: 8
TPSA: 57.53 NumAromaticRings: 0
AD48129
Formula: C50H86O23

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OCC3OC(OC4C(O)C(CO)OC(OC5C(O1)OC(C)C(O)C5O)C4O)C(O)C(OC(=O)C(C)CC)C3OC(=O)C(C)CC)OC(CO)C(O)C2O
HBA: 23 RingCount: 5
HBD: 9 FractionCSP3: 0.94
AlogP: 0.52 Num_rotatable_bonds: 12
MolWt: 1055.22 Num_heavy_atoms: 73
TPSA: 334.81 NumAromaticRings: 0

Sugarmoiety
SD00076

CC1OC(O)C(O)C(O)C1O