Glycoside
GD116551
Name:
6-[6-({2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4-dihydroxy-5-(3-hydroxypropoxy)oxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C32H36O20Smiles:
O=C(O)C1OC(OC(=O)C2OC(Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)c(CCO)c5)oc4c3)C(OCCCO)C(O)C2O)C(O)C(O)C1OAglycone:
O=c1cc(-c2cc(O)c(O)c(CCO)c2)oc2cc(O)cc(O)c12.OCCCOSugarmoiety:
O=C(OC1OC(C(=O)O)C(O)C(O)C1O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.47 |
| AlogP: | -2.86 | Num_rotatable_bonds: | 12 |
| MolWt: | 740.62 | Num_heavy_atoms: | 52 |
| TPSA: | 333.03 | NumAromaticRings: | 3 |
Unique Aglycone
AD03058
Formula: C3H8O2
Smiles:
OCCCO| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.64 | Num_rotatable_bonds: | 2 |
| MolWt: | 76.09 | Num_heavy_atoms: | 5 |
| TPSA: | 40.46 | NumAromaticRings: | 0 |
AD46301
Formula: C17H14O7
Smiles:
O=c1cc(-c2cc(O)c(O)c(CCO)c2)oc2cc(O)cc(O)c12| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 1.82 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 131.36 | NumAromaticRings: | 3 |
