Glycoside
...
GD133431

Name:
Deistelianoside A

Formula:
C39H62O15S

Smiles:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(OS(=O)(=O)O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C

Aglycone:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C.O=S(=O)(O)O

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

Other Identifiers

Properties
HBA: 15 RingCount: 8
HBD: 6 FractionCSP3: 0.95
AlogP: 2.22 Num_rotatable_bonds: 7
MolWt: 802.98 Num_heavy_atoms: 55
TPSA: 220.13 NumAromaticRings: 0

Unique Aglycone
AD00005
Formula: C27H42O3

Smiles:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
HBA: 3 RingCount: 6
HBD: 1 FractionCSP3: 0.93
AlogP: 5.71 Num_rotatable_bonds: 0
MolWt: 414.63 Num_heavy_atoms: 30
TPSA: 38.69 NumAromaticRings: 0
AD00034
Formula: H2O4S

Smiles:
O=S(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.0
AlogP: -0.65 Num_rotatable_bonds: 0
MolWt: 98.08 Num_heavy_atoms: 5
TPSA: 74.6 NumAromaticRings: 0

Sugarmoiety
SD01124

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