Glycoside
GD154901
Name:
3-{[6-(2-azaniumylethoxy)-4-hydroxy-5-({17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹â°.0â´,â¸.0¹³,¹â¸]icosa-2(10),3,8,13,15,17-hexaen-15-yl}peroxy)-3-(3-hydroxypropoxy)oxan-2-yl]methoxy}-3-oxopropanoateFormula:
C41H49O16NSmiles:
CC(C)Cc1c2c(cc3c1OC1c4cc(OOC5C(OCCN)OC(COC(=O)CC(=O)O)C(OCCCO)C5O)cc(Cc5ccc(O)cc5)c4OCC31)OCO2Aglycone:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)cc(Cc5ccc(O)cc5)c4OCC31)OCO2.COC(=O)CC(=O)O.OCCCOSugarmoiety:
NCCOOOC(O)C(O)OCCCOOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.51 |
| AlogP: | 3.05 | Num_rotatable_bonds: | 18 |
| MolWt: | 811.83 | Num_heavy_atoms: | 58 |
| TPSA: | 233.38 | NumAromaticRings: | 3 |
Unique Aglycone
AD03058
Formula: C3H8O2
Smiles:
OCCCO| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.64 | Num_rotatable_bonds: | 2 |
| MolWt: | 76.09 | Num_heavy_atoms: | 5 |
| TPSA: | 40.46 | NumAromaticRings: | 0 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD55155
Formula: C27H26O7
Smiles:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)cc(Cc5ccc(O)cc5)c4OCC31)OCO2| HBA: | 7 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 5.37 | Num_rotatable_bonds: | 5 |
| MolWt: | 462.5 | Num_heavy_atoms: | 34 |
| TPSA: | 86.61 | NumAromaticRings: | 3 |
