Glycoside
GD142657
Name:
7-carboxy-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-4-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0âµ,¹³]tridecan-2-ium-3-ylFormula:
C35H32O16Smiles:
COc1cc(C2=C(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C3=C[C](C(=O)O)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(C2=C(O)C3=CC(C(=O)O)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.23 |
| AlogP: | 1.92 | Num_rotatable_bonds: | 10 |
| MolWt: | 708.63 | Num_heavy_atoms: | 51 |
| TPSA: | 243.93 | NumAromaticRings: | 3 |
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 |
AD55379
Formula: C20H17O9
Smiles:
COc1cc(C2=C(O)C3=CC(C(=O)O)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1O| HBA: | 9 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.15 |
| AlogP: | 2.53 | Num_rotatable_bonds: | 4 |
| MolWt: | 401.35 | Num_heavy_atoms: | 29 |
| TPSA: | 138.48 | NumAromaticRings: | 2 |
