Glycoside
GD133130
Name:
kaempferol-3-o-{[beta-d-glucopyranosyl (1-3)-4-o-(e-pcoumaroyl}-alpha-l-r+Formula:
C50H58O27Smiles:
CC(=O)OC1C(C)OC(Oc2cc(O)c3c(=O)c(OC4OC(COC5OC(C)C(OC(=O)C=Cc6ccc(O)cc6)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC(=O)OC1C(C)OC(O)C(O)C1O.CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.5 |
| AlogP: | -2.53 | Num_rotatable_bonds: | 15 |
| MolWt: | 1090.99 | Num_heavy_atoms: | 77 |
| TPSA: | 419.64 | NumAromaticRings: | 4 |
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 |
AD00022
Formula: C15H10O6
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
Sugarmoiety
SD06486
CC(=O)OC1C(C)OC(O)C(O)C1O.CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O