Glycoside
GD116271
Name:
4-[(6-{[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyloxy](hydroxy)methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-[(N'-methylcarbamimidamido)methoxy]benzoic acidFormula:
C32H37O15N3Smiles:
CNC(=N)NCOc1cc(C(=O)O)ccc1OC1OC(C(O)OC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)ccc1O.COc1cc(C(=O)OCO)c(O)c(OCCc2ccccc2)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.34 |
| AlogP: | -0.13 | Num_rotatable_bonds: | 14 |
| MolWt: | 703.65 | Num_heavy_atoms: | 50 |
| TPSA: | 279.04 | NumAromaticRings: | 3 |
Unique Aglycone
AD45956
Formula: C10H13O4N3
Smiles:
CNC(=N)NCOc1cc(C(=O)O)ccc1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.2 |
| AlogP: | 0.17 | Num_rotatable_bonds: | 4 |
| MolWt: | 239.23 | Num_heavy_atoms: | 17 |
| TPSA: | 114.67 | NumAromaticRings: | 1 |
AD46138
Formula: C17H18O7
Smiles:
COc1cc(C(=O)OCO)c(O)c(OCCc2ccccc2)c1O| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.24 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 7 |
| MolWt: | 334.32 | Num_heavy_atoms: | 24 |
| TPSA: | 105.45 | NumAromaticRings: | 2 |
