Glycoside
GD145137
Name:
6-[2,6-dihydroxy-3-(3-methylbutanoyl)-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]-4,5-dihydroxy-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoateFormula:
C44H46O26Smiles:
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(OC(=O)c3cc(O)c(O)c(O)c3)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)c1.O=C(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: | 26 | RingCount: | 6 |
| HBD: | 16 | FractionCSP3: | 0.36 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 14 |
| MolWt: | 990.83 | Num_heavy_atoms: | 70 |
| TPSA: | 447.34 | NumAromaticRings: | 4 |
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 |
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 |
