Glycoside
...
GD034846

Name:
13-{3,4-dihydroxy-5-[2,3,4-trihydroxy-6-({[5-hydroxy-6-(hydroxymethyl)-2,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenoxy]benzoyloxy}-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(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 2-{[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyloxy)-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.0³,⁸.0¹¹,³³.0¹³,³¹.0¹⁶,²¹.0²²,²⁷]tetraconta-1(40),3(8),4,6,16,18,20,22(27),23,25,36,38-dodecaen-6-yl]oxy}-3,4,5-trihydroxybenzoate

Formula:
C109H78O70

Smiles:
O=C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)Oc2cc(cc(O)c2O)C(=O)O[C@@H]2O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]2OC3=O)cc(O)c1O)c1cc(O)c(O)c(O)c1

Aglycone:
O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)Oc1cc(cc(O)c1O)C(=O)OC1OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1

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

Other Identifiers

Properties
HBA: 70 RingCount: 19
HBD: 38 FractionCSP3: 0.17
AlogP: 4.26 Num_rotatable_bonds: 19
MolWt: 2507.75 Num_heavy_atoms: 179
TPSA: 1166.02 NumAromaticRings: 13

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
AD22102
Formula: C89H60O57

Smiles:
O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)Oc1cc(cc(O)c1O)C(=O)OC1OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1
HBA: 57 RingCount: 16
HBD: 31 FractionCSP3: 0.13
AlogP: 5.03 Num_rotatable_bonds: 13
MolWt: 2041.4 Num_heavy_atoms: 146
TPSA: 953.35 NumAromaticRings: 11

Sugarmoiety
SD00003

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