Glycoside
GD126027
Name:
2-[(methylazaniumyl)methyl]-3-oxo-3-{[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoateFormula:
C31H37O13NSmiles:
CNCC(C(=O)O)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)(C(O)CC(C)C)C1OAglycone:
CC(C)CCO.CNCC(C(=O)O)C(=O)OC.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
OC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.45 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 12 |
| MolWt: | 631.63 | Num_heavy_atoms: | 45 |
| TPSA: | 225.45 | NumAromaticRings: | 3 |
Unique Aglycone
AD04556
Formula: C15H10O4
Smiles:
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 1 |
| MolWt: | 254.24 | Num_heavy_atoms: | 19 |
| TPSA: | 70.67 | NumAromaticRings: | 3 |
AD22273
Formula: C5H12O
Smiles:
CC(C)CCO| HBA: | 1 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 1.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.15 | Num_heavy_atoms: | 6 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
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 |
