Glycoside
...
GD150835

Name:
Angudracanoside A

Formula:
C38H58O16S

Smiles:
CC1CCC2(OC1)OC1CC3C4C(=O)C=C5CC(O)CC(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C

Aglycone:
CC1CCC2(OC1)OC1CC3C4C(=O)C=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C.O=S(=O)(O)O

Sugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 8
HBD: 6 FractionCSP3: 0.92
AlogP: 1.01 Num_rotatable_bonds: 6
MolWt: 802.93 Num_heavy_atoms: 55
TPSA: 237.2 NumAromaticRings: 0

Unique Aglycone
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
AD11547
Formula: C27H40O5

Smiles:
CC1CCC2(OC1)OC1CC3C4C(=O)C=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C
HBA: 5 RingCount: 6
HBD: 2 FractionCSP3: 0.89
AlogP: 3.86 Num_rotatable_bonds: 0
MolWt: 444.61 Num_heavy_atoms: 32
TPSA: 75.99 NumAromaticRings: 0

Sugarmoiety
SD00143

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O