Glycoside
GD139027
Name:
6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)-5-{3-[3-(3-hydroxypropyl)oxan-4-yl]butyl}oxan-2-yl]oxy}naphthalene-2-carboxylic acidFormula:
C32H44O12Smiles:
CC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C(O)(CCC(C)C4CCOCC4CCCO)C(O)C3O)c2c1OAglycone:
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O)c2c1O.CCC(C)C1CCOCC1CCCOSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.62 |
| AlogP: | 2.15 | Num_rotatable_bonds: | 12 |
| MolWt: | 620.69 | Num_heavy_atoms: | 44 |
| TPSA: | 203.44 | NumAromaticRings: | 2 |
Unique Aglycone
AD45063
Formula: C14H12O5
Smiles:
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O)c2c1O| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.14 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 2 |
| MolWt: | 260.24 | Num_heavy_atoms: | 19 |
| TPSA: | 94.83 | NumAromaticRings: | 2 |
AD51984
Formula: C12H24O2
Smiles:
CCC(C)C1CCOCC1CCCO| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 5 |
| MolWt: | 200.32 | Num_heavy_atoms: | 14 |
| TPSA: | 29.46 | NumAromaticRings: | 0 |
