Glycoside
...
GD140254

Name:
Trigonotin A

Formula:
C35H40O19

Smiles:
COc1cc(C2c3c(cc(OC)c(O)c3OC)C=C3C(=O)OCC4OC(CO)(OC5OC(COC(C)=O)C(O)C(O)C5O)C(OC(=O)C32)C4O)ccc1O

Aglycone:
COC(C)=O.COc1cc(C2c3c(cc(OC)c(O)c3OC)C=C3C(=O)OCC4OC(O)(CO)C(OC(=O)C32)C4O)ccc1O

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 19 RingCount: 6
HBD: 7 FractionCSP3: 0.51
AlogP: -1.43 Num_rotatable_bonds: 9
MolWt: 764.69 Num_heavy_atoms: 54
TPSA: 275.89 NumAromaticRings: 2

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD56555
Formula: C27H28O13

Smiles:
COc1cc(C2c3c(cc(OC)c(O)c3OC)C=C3C(=O)OCC4OC(O)(CO)C(OC(=O)C32)C4O)ccc1O
HBA: 13 RingCount: 5
HBD: 5 FractionCSP3: 0.41
AlogP: 0.18 Num_rotatable_bonds: 5
MolWt: 560.51 Num_heavy_atoms: 40
TPSA: 190.67 NumAromaticRings: 2

Sugarmoiety
SD00017

OC1OC(O)C(O)C(O)C1O