Glycoside
...
GD156613

Name:
peonidin 3-(6''-caffeylgucoside)

Formula:
C31H31O14

Smiles:
COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2OC2OC(COC(=O)C=Cc3ccc(O)c(O)c3)C(O)C(O)C2O)ccc1O

Aglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2O)ccc1O

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

Other Identifiers

Properties
HBA: 14 RingCount: 5
HBD: 9 FractionCSP3: 0.26
AlogP: 1.51 Num_rotatable_bonds: 8
MolWt: 627.58 Num_heavy_atoms: 45
TPSA: 227.73 NumAromaticRings: 3

Unique Aglycone
AD03431
Formula: C10H10O4

Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 0.1
AlogP: 1.28 Num_rotatable_bonds: 2
MolWt: 194.19 Num_heavy_atoms: 14
TPSA: 66.76 NumAromaticRings: 1
AD51633
Formula: C16H15O6

Smiles:
COc1cc(C2Oc3cc([OH2+])cc(O)c3C=C2O)ccc1O
HBA: 6 RingCount: 3
HBD: 5 FractionCSP3: 0.12
AlogP: 2.58 Num_rotatable_bonds: 2
MolWt: 303.29 Num_heavy_atoms: 22
TPSA: 102.05 NumAromaticRings: 2

Sugarmoiety
SD00017

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