Glycoside
GD116450
Name:
5-[(N'-methylcarbamimidamido)methoxy]-2-[(5-methylhexan-2-yl)amino]-4-[(3,4,5-trihydroxy-6-{[4-hydroxy-3-methoxy-5-(2-phenylethoxy)benzoyloxy]methyl}oxan-2-yl)oxy]benzoic acidFormula:
C39H52O13N4Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1OC1OC(COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)C(O)C(O)C1OAglycone:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1O.COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.46 |
| AlogP: | 3.08 | Num_rotatable_bonds: | 19 |
| MolWt: | 784.86 | Num_heavy_atoms: | 56 |
| TPSA: | 250.61 | NumAromaticRings: | 3 |
Unique Aglycone
AD46239
Formula: C17H28O4N4
Smiles:
CNC(=N)NCOc1cc(C(=O)O)c(NC(C)CCC(C)C)cc1O| HBA: | 8 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.53 |
| AlogP: | 2.41 | Num_rotatable_bonds: | 9 |
| MolWt: | 352.44 | Num_heavy_atoms: | 25 |
| TPSA: | 126.7 | NumAromaticRings: | 1 |
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 |
