Glycoside
GD122837
Name:
2-{2,6-dihydroxy-3-[2-(3-hydroxy-2-{7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}-5-methylphenyl)acetyl]-4-methylphenyl}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C47H48O19Smiles:
Cc1cc(O)c(-c2cc(=O)c3c(C)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)c(CC(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)c2O)c1Aglycone:
Cc1cc(O)c(-c2cc(=O)c3c(C)cc(O)cc3o2)c(CC(=O)c2c(C)cc(O)cc2O)c1.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.34 |
| AlogP: | 1.63 | Num_rotatable_bonds: | 11 |
| MolWt: | 916.88 | Num_heavy_atoms: | 66 |
| TPSA: | 334.8 | 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 |
AD49541
Formula: C26H22O7
Smiles:
Cc1cc(O)c(-c2cc(=O)c3c(C)cc(O)cc3o2)c(CC(=O)c2c(C)cc(O)cc2O)c1| HBA: | 7 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.15 |
| AlogP: | 4.63 | Num_rotatable_bonds: | 4 |
| MolWt: | 446.46 | Num_heavy_atoms: | 33 |
| TPSA: | 128.2 | NumAromaticRings: | 4 |
