Glycoside
GD138309
Name:
3-{[3,6-dihydroxy-4-({[iminiumyl(methylamino)methyl]amino}oxy)-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:
C31H37O14N3Smiles:
CNC(=N)NOC1C(O)C(COC(=O)CC(=O)O)OC(O)C1OOc1ccc2c(c1)C1Oc3c(cc4c(c3CC(C)C)OCO4)C1CO2Aglycone:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)ccc4OCC31)OCO2.CNC(=N)NO.COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.52 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 11 |
| MolWt: | 675.64 | Num_heavy_atoms: | 48 |
| TPSA: | 225.81 | 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 |
AD49307
Formula: C2H7ON3
Smiles:
CNC(=N)NO| HBA: | 4 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | -0.88 | Num_rotatable_bonds: | 0 |
| MolWt: | 89.1 | Num_heavy_atoms: | 6 |
| TPSA: | 68.14 | NumAromaticRings: | 0 |
