Glycoside
GD139440
Name:
5-carbamimidamido-2-({[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-8-yl]methyl}amino)pentanoic acidFormula:
C34H44O18N4Smiles:
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4c(CNC(CCCNC(=N)N)C(=O)O)c(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
N=C(N)NCCCC(NCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12)C(=O)OSugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 16 | FractionCSP3: | 0.5 |
| AlogP: | -2.88 | Num_rotatable_bonds: | 14 |
| MolWt: | 796.74 | Num_heavy_atoms: | 56 |
| TPSA: | 380.66 | NumAromaticRings: | 3 |
Unique Aglycone
AD56230
Formula: C22H24O9N4
Smiles:
N=C(N)NCCCC(NCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12)C(=O)O| HBA: | 13 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.23 |
| AlogP: | 0.79 | Num_rotatable_bonds: | 9 |
| MolWt: | 488.45 | Num_heavy_atoms: | 35 |
| TPSA: | 242.59 | NumAromaticRings: | 3 |
