Glycoside
GD152442
Name:
6-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C31H38O16Smiles:
COc1cc(C=CC(=O)OC2C(CO)OC(OC(=O)CCc3ccc(O)c(O)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.O=C(O)CCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.48 |
| AlogP: | -0.8 | Num_rotatable_bonds: | 11 |
| MolWt: | 666.63 | Num_heavy_atoms: | 47 |
| TPSA: | 251.36 | NumAromaticRings: | 2 |
Unique Aglycone
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD45057
Formula: C9H10O4
Smiles:
O=C(O)CCc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 1.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 182.18 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
