Glycoside
GD135710
Name:
3-{3-[(diaminomethylidene)amino]propyl}-5-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acidFormula:
C27H35O13N3Smiles:
COc1cc(C(=O)OCC2OC(Oc3c(CCCNC(=N)N)cc(C(=O)O)cc3OC)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)c1cc(OC)c(O)c(OC)c1.COc1cc(C(=O)O)cc(CCCNC(=N)N)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.44 |
| AlogP: | -0.42 | Num_rotatable_bonds: | 13 |
| MolWt: | 609.59 | Num_heavy_atoms: | 43 |
| TPSA: | 252.57 | 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 |
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 |
