Glycoside
GD124027
Name:
2-(ethylamino)-5-{[N'-(4-hydroxybutyl)carbamimidamido]methoxy}-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acidFormula:
C30H42O14N4Smiles:
CCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)c(OCNC(=N)NCCCCO)cc1C(=O)OAglycone:
CCNc1cc(O)c(OCNC(=N)NCCCCO)cc1C(=O)O.COC(=O)c1cc(OC)c(O)c(OC)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.5 |
| AlogP: | -0.19 | Num_rotatable_bonds: | 17 |
| MolWt: | 682.68 | Num_heavy_atoms: | 48 |
| TPSA: | 270.84 | NumAromaticRings: | 2 |
Unique Aglycone
AD00094
Formula: C10H12O5
Smiles:
COC(=O)c1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 3 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD47587
Formula: C15H24O5N4
Smiles:
CCNc1cc(O)c(OCNC(=N)NCCCCO)cc1C(=O)O| HBA: | 9 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.47 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 10 |
| MolWt: | 340.38 | Num_heavy_atoms: | 24 |
| TPSA: | 146.93 | NumAromaticRings: | 1 |
