Glycoside
GD145341
Name:
2-[(1-hydroxypropan-2-yl)amino]-5-[(N'-methylcarbamimidamido)methoxy]-4-[(3,4,5-trihydroxy-6-{[4-hydroxy-3-methoxy-5-(2-phenylethoxy)benzoyloxy]methyl}oxan-2-yl)oxy]benzoic acidFormula:
C35H44O14N4Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1OC1OC(COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1O.COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.4 |
| AlogP: | 0.64 | Num_rotatable_bonds: | 17 |
| MolWt: | 744.75 | Num_heavy_atoms: | 53 |
| TPSA: | 270.84 | NumAromaticRings: | 3 |
Unique Aglycone
AD46240
Formula: C17H18O5
Smiles:
COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.24 |
| AlogP: | 2.81 | Num_rotatable_bonds: | 6 |
| MolWt: | 302.33 | Num_heavy_atoms: | 22 |
| TPSA: | 64.99 | NumAromaticRings: | 2 |
AD48836
Formula: C13H20O5N4
Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CO)cc1O| HBA: | 9 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.38 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 7 |
| MolWt: | 312.33 | Num_heavy_atoms: | 22 |
| TPSA: | 146.93 | NumAromaticRings: | 1 |
