Glycoside
GD145908
Name:
2-(ethylamino)-5-[(N'-methylcarbamimidamido)methoxy]-4-[(3,4,5-trihydroxy-6-{[4-hydroxy-3-methoxy-5-(2-phenylethoxy)benzoyloxy]methyl}oxan-2-yl)oxy]benzoic acidFormula:
C34H42O13N4Smiles:
CCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3)C(O)C(O)C2O)c(OCNC(=N)NC)cc1C(=O)OAglycone:
CCNc1cc(O)c(OCNC(=N)NC)cc1C(=O)O.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: | 0.38 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 16 |
| MolWt: | 714.73 | Num_heavy_atoms: | 51 |
| TPSA: | 250.61 | 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 |
AD50635
Formula: C12H18O4N4
Smiles:
CCNc1cc(O)c(OCNC(=N)NC)cc1C(=O)O| HBA: | 8 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | 0.6 | Num_rotatable_bonds: | 6 |
| MolWt: | 282.3 | Num_heavy_atoms: | 20 |
| TPSA: | 126.7 | NumAromaticRings: | 1 |
