Glycoside
GD131473
Name:
2-{[5-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-[1-(acetyloxy)-4-oxocyclohexa-2,5-dien-1-yl]prop-2-enoateFormula:
C38H34O18Smiles:
CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC4OC(CO)C(O)C(O)C4OC(=O)C=CC4(OC(C)=O)C=CC(=O)C=C4)cc3o2)cc1OC(C)=OAglycone:
CC(=O)OC1(C=CC(=O)O)C=CC(=O)C=C1.CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(O)cc3o2)cc1OC(C)=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.29 |
| AlogP: | 1.52 | Num_rotatable_bonds: | 11 |
| MolWt: | 778.67 | Num_heavy_atoms: | 56 |
| TPSA: | 257.93 | NumAromaticRings: | 3 |
Unique Aglycone
AD02050
Formula: C21H16O9
Smiles:
CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(O)cc3o2)cc1OC(C)=O| HBA: | 9 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 2.94 | Num_rotatable_bonds: | 4 |
| MolWt: | 412.35 | Num_heavy_atoms: | 30 |
| TPSA: | 129.34 | NumAromaticRings: | 3 |
AD53264
Formula: C11H10O5
Smiles:
CC(=O)OC1(C=CC(=O)O)C=CC(=O)C=C1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 0.62 | Num_rotatable_bonds: | 3 |
| MolWt: | 222.2 | Num_heavy_atoms: | 16 |
| TPSA: | 80.67 | NumAromaticRings: | 0 |
