Glycoside
GD153951
Name:
6-methyl-4,5-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-({3,4,5,22,23-pentahydroxy-11,12,13-trimethyl-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,â·.0¹â°,¹âµ]tricosa-1(19),2,4,6,20,22-hexaen-21-yl}oxy)benzoateFormula:
C58H52O32Smiles:
CC1OC2COC(=O)c3cc(Oc4c(C(=O)OC5C(COC(=O)c6cc(O)c(O)c(O)c6)OC(C)C(OC(=O)c6cc(O)c(O)c(O)c6)C5OC(=O)c5cc(O)c(O)c(O)c5)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(C)C1CAglycone:
CC1OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(C)C1C.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)c1Sugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 9 |
| HBD: | 17 | FractionCSP3: | 0.28 |
| AlogP: | 4.52 | Num_rotatable_bonds: | 11 |
| MolWt: | 1261.02 | Num_heavy_atoms: | 90 |
| TPSA: | 529.4 | 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 |
AD61185
Formula: C30H28O16
Smiles:
CC1OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(C)C1C| HBA: | 16 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.3 |
| AlogP: | 3.24 | Num_rotatable_bonds: | 3 |
| MolWt: | 644.54 | Num_heavy_atoms: | 46 |
| TPSA: | 270.2 | NumAromaticRings: | 3 |
