Glycoside
GD116217
Name:
3-o-{o-[2-o-(e)-pcoumaroyl-beta-d-xylopyranosyl]-(1-2)-beta-d-glucopyrano+Formula:
C42H40O18Smiles:
O=C(C=Cc1ccc(O)cc1)OC1C(OC2C(Oc3c(-c4ccc(O)cc4)oc4c(Cc5ccc(O)cc5)c(O)cc(O)c4c3=O)OC(CO)C(O)C2O)OCC(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)cc2)oc2c(Cc3ccc(O)cc3)c(O)cc(O)c12Sugarmoiety:
OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.29 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 11 |
| MolWt: | 832.76 | Num_heavy_atoms: | 60 |
| TPSA: | 295.73 | NumAromaticRings: | 5 |
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 |
AD46111
Formula: C22H16O7
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2c(Cc3ccc(O)cc3)c(O)cc(O)c12| HBA: | 7 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.05 |
| AlogP: | 3.58 | Num_rotatable_bonds: | 3 |
| MolWt: | 392.36 | Num_heavy_atoms: | 29 |
| TPSA: | 131.36 | NumAromaticRings: | 4 |
