Glycoside
GD158261
Name:
2,3,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-4-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoateFormula:
C48H36O30Smiles:
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1Aglycone:
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=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 7 |
| HBD: | 17 | FractionCSP3: | 0.12 |
| AlogP: | 2.32 | Num_rotatable_bonds: | 13 |
| MolWt: | 1092.79 | Num_heavy_atoms: | 78 |
| TPSA: | 510.94 | NumAromaticRings: | 6 |
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 |
AD05132
Formula: C14H10O9
Smiles:
O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1| HBA: | 9 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 322.22 | Num_heavy_atoms: | 23 |
| TPSA: | 164.75 | NumAromaticRings: | 2 |
