Glycoside
GD145801
Name:
2-[(methylamino)methyl]-3-oxo-3-[(3,4,6-trihydroxy-5-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹â°.0â´,â¸.0¹³,¹â¸]icosa-2(10),3,8,13,15,17-hexaen-15-ylperoxy}oxan-2-yl)methoxy]propanoic acidFormula:
C27H29O14NSmiles:
CNCC(C(=O)O)C(=O)OCC1OC(O)C(OOc2ccc3c(c2)C2Oc4cc5c(cc4C2CO3)OCO5)C(O)C1OAglycone:
CNCC(C(=O)O)C(=O)OC.OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | -0.39 | Num_rotatable_bonds: | 9 |
| MolWt: | 591.52 | Num_heavy_atoms: | 42 |
| TPSA: | 200.93 | NumAromaticRings: | 2 |
Unique Aglycone
AD45176
Formula: C6H11O4N
Smiles:
CNCC(C(=O)O)C(=O)OC| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | -0.92 | Num_rotatable_bonds: | 4 |
| MolWt: | 161.16 | Num_heavy_atoms: | 11 |
| TPSA: | 75.63 | NumAromaticRings: | 0 |
AD47742
Formula: C16H12O6
Smiles:
OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4| HBA: | 6 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 2.88 | Num_rotatable_bonds: | 1 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 66.38 | NumAromaticRings: | 2 |
