Glycoside
GD133482
Name:
3-{[3,6-dihydroxy-4-({[iminiumyl(methylamino)methyl]amino}oxy)-5-({17-pentyl-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:
C32H39O14N3Smiles:
CCCCCc1cc(OOC2C(O)OC(COC(=O)CC(=O)O)C(O)C2ONC(=N)NC)cc2c1OCC1c3cc4c(cc3OC21)OCO4Aglycone:
CCCCCc1cc(OO)cc2c1OCC1c3cc4c(cc3OC21)OCO4.CNC(=N)NO.COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.53 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 13 |
| MolWt: | 689.67 | Num_heavy_atoms: | 49 |
| 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 |
AD47344
Formula: C21H22O6
Smiles:
CCCCCc1cc(OO)cc2c1OCC1c3cc4c(cc3OC21)OCO4| HBA: | 6 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.43 |
| AlogP: | 4.61 | Num_rotatable_bonds: | 5 |
| MolWt: | 370.4 | Num_heavy_atoms: | 27 |
| 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 |
