Glycoside
GD154165
Name:
2-{[6-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenyl)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C41H48O19Smiles:
CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1OAglycone:
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.46 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 13 |
| MolWt: | 844.82 | Num_heavy_atoms: | 60 |
| TPSA: | 312.05 | NumAromaticRings: | 3 |
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 |
AD01456
Formula: C15H14O5
Smiles:
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.13 |
| AlogP: | 2.32 | Num_rotatable_bonds: | 4 |
| MolWt: | 274.27 | Num_heavy_atoms: | 20 |
| TPSA: | 97.99 | NumAromaticRings: | 2 |
