Glycoside
GD122957
Name:
7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-decahydro-1-benzopyran-1-ium-8-ylFormula:
C43H50O22Smiles:
COc1cc(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)[OH+]2)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1OSugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.44 |
| AlogP: | -1.57 | Num_rotatable_bonds: | 13 |
| MolWt: | 918.85 | Num_heavy_atoms: | 65 |
| TPSA: | 346.47 | NumAromaticRings: | 2 |
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 |
AD45539
Formula: C16H15O6
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 2.36 | Num_rotatable_bonds: | 2 |
| MolWt: | 303.29 | Num_heavy_atoms: | 22 |
| TPSA: | 102.95 | NumAromaticRings: | 1 |
