Glycoside
GD151061
Name:
2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-({3-[3-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl]prop-2-enoyl}oxy)oxolan-2-yl]oxy}oxan-3-yl benzoateFormula:
C42H48O20Smiles:
CC1OC(Oc2ccc(C=CC(=O)OC3C(O)C(CO)OC3(CO)OC3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(O)C3O)cc2CO)C(O)C(O)C1OAglycone:
COC(=O)c1ccccc1.O=C(O)C=Cc1ccc(O)c(CO)c1.O=C(O)c1ccccc1Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(CO)(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.45 |
| AlogP: | -1.7 | Num_rotatable_bonds: | 15 |
| MolWt: | 872.83 | Num_heavy_atoms: | 62 |
| TPSA: | 307.12 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD60286
Formula: C10H10O4
Smiles:
O=C(O)C=Cc1ccc(O)c(CO)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.1 |
| AlogP: | 0.98 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
