Glycoside
...
GD115842

Name:
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-8-[1-(3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-yl)ethyl]-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-yl

Formula:
C88H102O48

Smiles:
COc1cc(C=CC(=O)OCC2OC(OCC3OC(OC4=Cc5c(O)cc(O)c(C(C)c6c(O)cc(O)c7cc(OC8OC(COC9OC(COC(=O)C=Cc%10cc(OC)c(O)c(OC)c%10)C(O)C(O)C9O)C(O)C(O)C8OC8OCC(O)C(O)C8O)c(-c8ccc(O)c(O)c8)[oH+][c+]67)c5[OH+][C-]4c4ccc(O)c(O)c4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O

Aglycone:
CC(c1c(O)cc(O)c2c1[OH+][C-](c1ccc(O)c(O)c1)C(O)=C2)c1c(O)cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[oH+][c+]12.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1

Sugarmoiety:
OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O.OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

Properties
HBA: 48 RingCount: 14
HBD: 28 FractionCSP3: 0.45
AlogP: -2.99 Num_rotatable_bonds: 30
MolWt: 1927.74 Num_heavy_atoms: 136
TPSA: 751.86 NumAromaticRings: 7

Unique Aglycone
AD03982
Formula: C12H14O5

Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1
HBA: 5 RingCount: 1
HBD: 1 FractionCSP3: 0.25
AlogP: 1.6 Num_rotatable_bonds: 4
MolWt: 238.24 Num_heavy_atoms: 17
TPSA: 64.99 NumAromaticRings: 1
AD45902
Formula: C32H26O12

Smiles:
CC(c1c(O)cc(O)c2c1[OH+][C-](c1ccc(O)c(O)c1)C(O)=C2)c1c(O)cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[oH+][c+]12
HBA: 12 RingCount: 6
HBD: 12 FractionCSP3: 0.06
AlogP: 5.73 Num_rotatable_bonds: 4
MolWt: 602.55 Num_heavy_atoms: 44
TPSA: 227.9 NumAromaticRings: 5

Sugarmoiety
SD04714

OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O.OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O