Glycoside
GD130226
Name:
6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 4-hydroxy-3,5-dimethoxybenzoateFormula:
C38H44O19Smiles:
COc1cc(C(=O)OC2C(C)OC(OC3C(O)C(OCCc4ccc(O)c(O)c4)OC(CO)C3OC(=O)C=Cc3ccc(O)c(O)c3)C(O)C2O)cc(OC)c1OAglycone:
COc1cc(C(=O)O)cc(OC)c1O.O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.42 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 14 |
| MolWt: | 804.75 | Num_heavy_atoms: | 57 |
| TPSA: | 290.05 | NumAromaticRings: | 3 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD00128
Formula: C8H10O3
Smiles:
OCCc1ccc(O)c(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 154.16 | Num_heavy_atoms: | 11 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
AD16068
Formula: C9H10O5
Smiles:
COc1cc(C(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 1.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 198.17 | Num_heavy_atoms: | 14 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
