Glycoside
GD120602
Name:
3-{3-[(diaminomethylidene)amino]propyl}-5-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxy-5-{[(3-methylbutyl)amino]methoxy}benzoyloxy)methyl]oxan-2-yl}oxy)benzoic acidFormula:
C32H46O13N4Smiles:
COc1cc(C(=O)OCC2OC(Oc3c(CCCNC(=N)N)cc(C(=O)O)cc3OC)C(O)C(O)C2O)cc(OCNCCC(C)C)c1OAglycone:
COC(=O)c1cc(OC)c(O)c(OCNCCC(C)C)c1.COc1cc(C(=O)O)cc(CCCNC(=N)N)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.53 |
| AlogP: | 0.54 | Num_rotatable_bonds: | 18 |
| MolWt: | 694.73 | Num_heavy_atoms: | 49 |
| TPSA: | 264.6 | NumAromaticRings: | 2 |
Unique Aglycone
AD48472
Formula: C15H23O5N
Smiles:
COC(=O)c1cc(OC)c(O)c(OCNCCC(C)C)c1| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 8 |
| MolWt: | 297.35 | Num_heavy_atoms: | 21 |
| TPSA: | 77.02 | NumAromaticRings: | 1 |
AD48473
Formula: C12H17O4N3
Smiles:
COc1cc(C(=O)O)cc(CCCNC(=N)N)c1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | 0.51 | Num_rotatable_bonds: | 6 |
| MolWt: | 267.28 | Num_heavy_atoms: | 19 |
| TPSA: | 128.66 | NumAromaticRings: | 1 |
