Glycoside
GD152017
Name:
4-[(6-{[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyloxy](hydroxy)methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-{[N'-(4-hydroxybutyl)carbamimidamido]methoxy}-2-[(5-methylhexan-2-yl)amino]benzoic acidFormula:
C42H58O16N4Smiles:
COc1cc(C(=O)OC(O)C2OC(Oc3cc(NC(C)CCC(C)C)c(C(=O)O)cc3OCNC(=N)NCCCCO)C(O)C(O)C2O)c(O)c(OCCc2ccccc2)c1OAglycone:
CC(C)CCC(C)Nc1cc(O)c(OCNC(=N)NCCCCO)cc1C(=O)O.COc1cc(C(=O)OCO)c(O)c(OCCc2ccccc2)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.5 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 23 |
| MolWt: | 874.94 | Num_heavy_atoms: | 62 |
| TPSA: | 311.3 | NumAromaticRings: | 3 |
Unique Aglycone
AD46138
Formula: C17H18O7
Smiles:
COc1cc(C(=O)OCO)c(O)c(OCCc2ccccc2)c1O| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.24 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 7 |
| MolWt: | 334.32 | Num_heavy_atoms: | 24 |
| TPSA: | 105.45 | NumAromaticRings: | 2 |
AD60564
Formula: C20H34O5N4
Smiles:
CC(C)CCC(C)Nc1cc(O)c(OCNC(=N)NCCCCO)cc1C(=O)O| HBA: | 9 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.6 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 13 |
| MolWt: | 410.52 | Num_heavy_atoms: | 29 |
| TPSA: | 146.93 | NumAromaticRings: | 1 |
