Glycoside
...
GD117834

Name:
3-(6-{[(2-{3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoyloxy}-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl)oxy]carbonyl}-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoic acid

Formula:
C75H56O49

Smiles:
O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(Oc5c(C(=O)OC6C(OC(=O)c7cc(O)c(O)c(O)c7)OC7COC(=O)c8cc(O)c(O)c(O)c8-c8c(cc(O)c(O)c8O)C(=O)OC7C6OC(=O)c6cc(O)c(O)c(O)c6)cc(O)c(O)c5O)c4)OC(CO)C(O)C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1

Aglycone:
O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1.O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 49 RingCount: 12
HBD: 28 FractionCSP3: 0.16
AlogP: 2.69 Num_rotatable_bonds: 18
MolWt: 1741.22 Num_heavy_atoms: 124
TPSA: 830.83 NumAromaticRings: 9

Unique Aglycone
AD00518
Formula: C7H6O5

Smiles:
O=C(O)c1cc(O)c(O)c(O)c1
HBA: 5 RingCount: 1
HBD: 4 FractionCSP3: 0.0
AlogP: 0.5 Num_rotatable_bonds: 1
MolWt: 170.12 Num_heavy_atoms: 12
TPSA: 97.99 NumAromaticRings: 1
AD47038
Formula: C14H10O10

Smiles:
O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1
HBA: 10 RingCount: 2
HBD: 7 FractionCSP3: 0.0
AlogP: 1.4 Num_rotatable_bonds: 4
MolWt: 338.22 Num_heavy_atoms: 24
TPSA: 184.98 NumAromaticRings: 2
AD47039
Formula: C48H34O31

Smiles:
O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1
HBA: 31 RingCount: 8
HBD: 18 FractionCSP3: 0.12
AlogP: 2.57 Num_rotatable_bonds: 9
MolWt: 1106.77 Num_heavy_atoms: 79
TPSA: 531.17 NumAromaticRings: 6

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O