Glycoside
GD138384
Name:
3-o-[6-o-(e)-caffeoyl-2-o-{6-o-(e)-caffeoyl-beta-d-glucopyranosyl}-beta-d+Formula:
C54H57O29Smiles:
O=C(O)CC(=O)OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C2OC2OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C2O)C(c2ccc([OH2+])cc2)O3)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)CC(=O)O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc([OH2+])cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.37 |
| AlogP: | -1.5 | Num_rotatable_bonds: | 19 |
| MolWt: | 1170.02 | Num_heavy_atoms: | 83 |
| TPSA: | 466.7 | NumAromaticRings: | 4 |
Unique Aglycone
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD45029
Formula: C15H13O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc([OH2+])cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.57 | Num_rotatable_bonds: | 1 |
| MolWt: | 273.26 | Num_heavy_atoms: | 20 |
| TPSA: | 92.82 | NumAromaticRings: | 2 |
