Glycoside
GD119458
Name:
3-{[6-({14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl](methylamino)methoxy}-3-oxopropanoic acidFormula:
C27H31O13NSmiles:
CNC(OC(=O)CC(=O)O)C1OC(Oc2ccc3c(c2)OCC2c4ccc(OC)c(OC)c4OC32)C(O)C(O)C1OAglycone:
CNCOC(=O)CC(=O)O.COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | 0.06 | Num_rotatable_bonds: | 9 |
| MolWt: | 577.54 | Num_heavy_atoms: | 41 |
| TPSA: | 191.7 | NumAromaticRings: | 2 |
Unique Aglycone
AD42327
Formula: C17H16O5
Smiles:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21| HBA: | 5 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.29 |
| AlogP: | 3.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.31 | Num_heavy_atoms: | 22 |
| TPSA: | 57.15 | NumAromaticRings: | 2 |
AD47863
Formula: C5H9O4N
Smiles:
CNCOC(=O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -0.82 | Num_rotatable_bonds: | 4 |
| MolWt: | 147.13 | Num_heavy_atoms: | 10 |
| TPSA: | 75.63 | NumAromaticRings: | 0 |
