Glycoside
GD118241
Name:
2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-8-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxycyclohexyl)-6-{[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-8-ium-3-yl]-octahydro-2H-1-benzopyran-8-ylFormula:
C49H44O20Smiles:
COc1cc(C2=C(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C3=C[C](c4c(O)cc(O)c5c4OC(c4ccc(O)c(O)c4)C(O)C5)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(C2=C(O)C3=CC(c4c(O)cc(O)c5c4OC(c4ccc(O)c(O)c4)C(O)C5)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.22 |
| AlogP: | 3.74 | Num_rotatable_bonds: | 11 |
| MolWt: | 952.87 | Num_heavy_atoms: | 69 |
| TPSA: | 317.01 | 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 |
AD47255
Formula: C34H29O13
Smiles:
COc1cc(C2=C(O)C3=CC(c4c(O)cc(O)c5c4OC(c4ccc(O)c(O)c4)C(O)C5)Oc4cc(O)cc(c43)[OH+]2)cc(OC)c1O| HBA: | 13 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.18 |
| AlogP: | 4.67 | Num_rotatable_bonds: | 5 |
| MolWt: | 645.59 | Num_heavy_atoms: | 47 |
| TPSA: | 211.56 | NumAromaticRings: | 4 |
