Glycoside
GD150188
Name:
4,5-dihydroxy-2-{[7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-6-methyloxan-3-yl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoateFormula:
C31H40O16Smiles:
COc1ccc(C=CC(=O)OC2C(OC3C=C(CO)C4C(OC5OC(CO)C(O)C(O)C5O)OC=CC34)OC(C)C(O)C2O)cc1OAglycone:
COc1ccc(C=CC(=O)O)cc1O.OCC1=CC(O)C2C=COC(O)C12Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.58 |
| AlogP: | -1.97 | Num_rotatable_bonds: | 10 |
| MolWt: | 668.65 | Num_heavy_atoms: | 47 |
| TPSA: | 243.52 | NumAromaticRings: | 1 |
Unique Aglycone
AD06320
Formula: C9H12O4
Smiles:
OCC1=CC(O)C2C=COC(O)C12| HBA: | 4 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.56 |
| AlogP: | -0.63 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.19 | Num_heavy_atoms: | 13 |
| TPSA: | 69.92 | NumAromaticRings: | 0 |
AD12114
Formula: C10H10O4
Smiles:
COc1ccc(C=CC(=O)O)cc1O| 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 |
