Glycoside
GD155081
Name:
3-{[6-(2-azaniumylethoxy)-4-hydroxy-5-{[6-(hydroxymethyl)-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:
C31H37O16NSmiles:
NCCOC1OC(COC(=O)CC(=O)O)C(OCCCO)C(O)C1OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OC(CO)O4Aglycone:
COC(=O)CC(=O)O.OCC1Oc2cc3c(cc2O1)C1COc2ccc(OO)cc2C1O3.OCCCOSugarmoiety:
NCCOOOC(O)C(O)OCCCOOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.55 |
| AlogP: | -0.09 | Num_rotatable_bonds: | 15 |
| MolWt: | 679.63 | Num_heavy_atoms: | 48 |
| TPSA: | 233.38 | NumAromaticRings: | 2 |
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 |
AD46050
Formula: C17H14O7
Smiles:
OCC1Oc2cc3c(cc2O1)C1COc2ccc(OO)cc2C1O3| HBA: | 7 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 2.24 | Num_rotatable_bonds: | 2 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 86.61 | NumAromaticRings: | 2 |
