Glycoside
GD153119
Name:
3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acidFormula:
C69H72O35Smiles:
O=C(O)CC(=O)OCC1OC(OC2=C(c3ccc(O)c(OC4OC(COC(=O)C=Cc5ccc(OC6OC(COC(=O)C=Cc7ccc(O)cc7)C(O)C(O)C6O)cc5)C(O)C(O)C4O)c3)Oc3cc(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc(O)c3C2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)CC(=O)O.OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 35 | RingCount: | 10 |
| HBD: | 17 | FractionCSP3: | 0.38 |
| AlogP: | -2.02 | Num_rotatable_bonds: | 25 |
| MolWt: | 1461.3 | Num_heavy_atoms: | 104 |
| TPSA: | 549.25 | NumAromaticRings: | 5 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD17890
Formula: C15H12O6
Smiles:
OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.37 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.26 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 2 |
