Glycoside
GD139024
Name:
2-{[1-(3,4-dihydroxyphenyl)-1-hydroxy-5-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)pent-4-yn-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C38H42O18Smiles:
O=C(C=Cc1ccc(O)cc1)OC1C(OC(CC#Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)C(O)c2ccc(O)c(O)c2)OC(CO)C(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.Oc1ccc(C#CCC(O)C(O)c2ccc(O)c(O)c2)cc1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.39 |
| AlogP: | -1.39 | Num_rotatable_bonds: | 12 |
| MolWt: | 786.74 | Num_heavy_atoms: | 56 |
| TPSA: | 305.98 | NumAromaticRings: | 3 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD02898
Formula: C17H16O6
Smiles:
Oc1ccc(C#CCC(O)C(O)c2ccc(O)c(O)c2)cc1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.18 |
| AlogP: | 1.35 | Num_rotatable_bonds: | 3 |
| MolWt: | 316.31 | Num_heavy_atoms: | 23 |
| TPSA: | 121.38 | NumAromaticRings: | 2 |
