Glycoside
GD137496
Name:
2-(ethylamino)-5-{[N'-(4-hydroxybutyl)carbamimidamido]methoxy}-4-[(3,4,5-trihydroxy-6-{[4-hydroxy-3-methoxy-5-(2-phenylethoxy)benzoyloxy]methyl}oxan-2-yl)oxy]benzoic acidFormula:
C37H48O14N4Smiles:
CCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3)C(O)C(O)C2O)c(OCNC(=N)NCCCCO)cc1C(=O)OAglycone:
CCNc1cc(O)c(OCNC(=N)NCCCCO)cc1C(=O)O.COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.43 |
| AlogP: | 1.42 | Num_rotatable_bonds: | 20 |
| MolWt: | 772.8 | Num_heavy_atoms: | 55 |
| TPSA: | 270.84 | 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 |
AD47587
Formula: C15H24O5N4
Smiles:
CCNc1cc(O)c(OCNC(=N)NCCCCO)cc1C(=O)O| HBA: | 9 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.47 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 10 |
| MolWt: | 340.38 | Num_heavy_atoms: | 24 |
| TPSA: | 146.93 | NumAromaticRings: | 1 |
