Glycoside
GD131470
Name:
{6-[3,5-dihydroxy-2-(3-methylbutanoyl)-4-{3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,4,5-trihydroxybenzoateFormula:
C37H42O22Smiles:
CC(C)CC(=O)c1c(OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)cc(O)c(C2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)c1OAglycone:
CC(C)CC(=O)c1c(O)cc(O)cc1O.COC(=O)c1cc(O)c(O)c(O)c1.COC(=O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 14 | FractionCSP3: | 0.43 |
| AlogP: | -1.02 | Num_rotatable_bonds: | 12 |
| MolWt: | 838.72 | Num_heavy_atoms: | 59 |
| TPSA: | 380.58 | NumAromaticRings: | 3 |
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 |
AD12620
Formula: C11H14O4
Smiles:
CC(C)CC(=O)c1c(O)cc(O)cc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 2.03 | Num_rotatable_bonds: | 3 |
| MolWt: | 210.23 | Num_heavy_atoms: | 15 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
