Glycoside
...
GD021247

Name:
Phillyraeoidin A

Formula:
C82H60O51

Smiles:
O=C(OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC[C@@H]2O[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]2OC3=O)c1)c1cc(O)c(O)c(O)c1

Aglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OCC2OC(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c4cc(O)c(O)c(O)c4)C2OC3=O)c1.O=C(O)c1ccc(O)c(O)c1O

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

Other Identifiers

Properties
HBA: 51 RingCount: 13
HBD: 28 FractionCSP3: 0.15
AlogP: 4.05 Num_rotatable_bonds: 19
MolWt: 1861.33 Num_heavy_atoms: 133
TPSA: 857.13 NumAromaticRings: 10

Unique Aglycone
AD00121
Formula: C8H8O5

Smiles:
COC(=O)c1cc(O)c(O)c(O)c1
HBA: 5 RingCount: 1
HBD: 3 FractionCSP3: 0.12
AlogP: 0.59 Num_rotatable_bonds: 1
MolWt: 184.15 Num_heavy_atoms: 13
TPSA: 86.99 NumAromaticRings: 1
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
AD14556
Formula: C48H34O30

Smiles:
O=C(O)c1cc(O)c(O)c(Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OCC2OC(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c4cc(O)c(O)c(O)c4)C2OC3=O)c1
HBA: 30 RingCount: 8
HBD: 17 FractionCSP3: 0.12
AlogP: 2.86 Num_rotatable_bonds: 9
MolWt: 1090.77 Num_heavy_atoms: 78
TPSA: 510.94 NumAromaticRings: 6
AD14557
Formula: C7H6O5

Smiles:
O=C(O)c1ccc(O)c(O)c1O
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

Sugarmoiety
SD00017

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