Glycoside
GD127344
Name:
4-{[6-({3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyloxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-[(N'-methylcarbamimidamido)methoxy]benzoic acidFormula:
C34H41O13N3Smiles:
CCc1cccc(CCOc2cc(C(=O)OCC3OC(Oc4ccc(C(=O)O)cc4OCNC(=N)NC)C(O)C(O)C3O)cc(OC)c2O)c1Aglycone:
CCc1cccc(CCOc2cc(C(=O)OC)cc(OC)c2O)c1.CNC(=N)NCOc1cc(C(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.38 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 15 |
| MolWt: | 699.71 | Num_heavy_atoms: | 50 |
| TPSA: | 238.58 | 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 |
AD51456
Formula: C19H22O5
Smiles:
CCc1cccc(CCOc2cc(C(=O)OC)cc(OC)c2O)c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.32 |
| AlogP: | 3.37 | Num_rotatable_bonds: | 7 |
| MolWt: | 330.38 | Num_heavy_atoms: | 24 |
| TPSA: | 64.99 | NumAromaticRings: | 2 |
