Glycoside
GD120597
Name:
3-{3-[(diaminomethylidene)amino]propyl}-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:
C36H46O13N6Smiles:
CNC(=N)NCOc1cc(C(=O)O)cc(CCCNC(=N)N)c1OC1OC(COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)cc(CCCNC(=N)N)c1O.COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.39 |
| AlogP: | 0.26 | Num_rotatable_bonds: | 18 |
| MolWt: | 770.79 | Num_heavy_atoms: | 55 |
| TPSA: | 300.48 | 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 |
AD48469
Formula: C14H22O4N6
Smiles:
CNC(=N)NCOc1cc(C(=O)O)cc(CCCNC(=N)N)c1O| HBA: | 10 | RingCount: | 1 |
| HBD: | 9 | FractionCSP3: | 0.36 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 8 |
| MolWt: | 338.37 | Num_heavy_atoms: | 24 |
| TPSA: | 176.57 | NumAromaticRings: | 1 |
