Glycoside
...
GD125983

Name:
Cocciferin T1

Formula:
C116H82O74

Smiles:
O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(Oc3c(C(=O)OC4OC5COC(=O)c6cc(Oc7c(C(=O)OC8C(COC(=O)c9cc(O)c(O)c(O)c9)OC(OC(=O)c9cc(O)c(O)c(O)c9)C(OC(=O)c9cc(O)c(O)c(O)c9)C8OC(=O)c8cc(O)c(O)c(O)c8)cc(O)c(O)c7O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC5C(OC(=O)c5cc(O)c(O)c(O)c5)C4OC(=O)c4cc(O)c(O)c(O)c4)cc(O)c(O)c3O)c(O)c2O)C(=O)OCC1O

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(O)c1.O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(Oc3c(C(=O)OC4OC5COC(=O)c6cc(Oc7c(C(=O)O)cc(O)c(O)c7O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC5C(OC(=O)c5cc(O)c(O)c(O)c5)C4OC(=O)c4cc(O)c(O)c(O)c4)cc(O)c(O)c3O)c(O)c2O)C(=O)OCC1O

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

Other Identifiers

Properties
HBA: 74 RingCount: 19
HBD: 41 FractionCSP3: 0.15
AlogP: 4.66 Num_rotatable_bonds: 23
MolWt: 2659.86 Num_heavy_atoms: 190
TPSA: 1251.62 NumAromaticRings: 14

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
AD50959
Formula: C82H56O53

Smiles:
O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(Oc3c(C(=O)OC4OC5COC(=O)c6cc(Oc7c(C(=O)O)cc(O)c(O)c7O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC5C(OC(=O)c5cc(O)c(O)c(O)c5)C4OC(=O)c4cc(O)c(O)c(O)c4)cc(O)c(O)c3O)c(O)c2O)C(=O)OCC1O
HBA: 53 RingCount: 14
HBD: 30 FractionCSP3: 0.13
AlogP: 3.48 Num_rotatable_bonds: 13
MolWt: 1889.3 Num_heavy_atoms: 135
TPSA: 905.43 NumAromaticRings: 10

Sugarmoiety
SD00017

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