Glycoside
GD116289
Name:
3-({6-[2-amino-3-(methylazaniumyl)propoxy]-3,4-dihydroxy-5-{[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}oxan-2-yl}methoxy)-3-oxopropanoateFormula:
C33H42O14N2Smiles:
CNCC(N)COC1OC(COC(=O)CC(=O)O)C(O)C(O)C1OOc1ccc2c(c1)C1Oc3c(cc4c(c3CC(C)C)OCO4)C1CO2Aglycone:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)ccc4OCC31)OCO2.CNCC(N)CO.COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.58 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 14 |
| MolWt: | 690.7 | Num_heavy_atoms: | 49 |
| TPSA: | 215.95 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD46144
Formula: C20H20O6
Smiles:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)ccc4OCC31)OCO2| HBA: | 6 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 4.08 | Num_rotatable_bonds: | 3 |
| MolWt: | 356.37 | Num_heavy_atoms: | 26 |
| TPSA: | 66.38 | NumAromaticRings: | 2 |
AD46145
Formula: C4H12ON2
Smiles:
CNCC(N)CO| HBA: | 3 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.47 | Num_rotatable_bonds: | 3 |
| MolWt: | 104.15 | Num_heavy_atoms: | 7 |
| TPSA: | 58.28 | NumAromaticRings: | 0 |
