Glycoside
GD134842
Name:
5-hydroxy-7-methyl-6-(3-phenylpropanoyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)-5-[2-(octahydro-1H-2-benzopyran-5-yl)ethyl]oxan-2-yl]oxy}naphthalene-2-carboxylic acidFormula:
C38H46O11Smiles:
Cc1cc2cc(C(=O)O)cc(OC3OC(CO)C(O)(CCC4CCCC5COCCC45)C(O)C3O)c2c(O)c1C(=O)CCc1ccccc1Aglycone:
CCC1CCCC2COCCC12.Cc1cc2cc(C(=O)O)cc(O)c2c(O)c1C(=O)CCc1ccccc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.53 |
| AlogP: | 4.15 | Num_rotatable_bonds: | 11 |
| MolWt: | 678.78 | Num_heavy_atoms: | 49 |
| TPSA: | 183.21 | NumAromaticRings: | 3 |
Unique Aglycone
AD46401
Formula: C21H18O5
Smiles:
Cc1cc2cc(C(=O)O)cc(O)c2c(O)c1C(=O)CCc1ccccc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.14 |
| AlogP: | 4.07 | Num_rotatable_bonds: | 5 |
| MolWt: | 350.37 | Num_heavy_atoms: | 26 |
| TPSA: | 94.83 | NumAromaticRings: | 3 |
AD54544
Formula: C11H20O
Smiles:
CCC1CCCC2COCCC12| HBA: | 1 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 1 |
| MolWt: | 168.28 | Num_heavy_atoms: | 12 |
| TPSA: | 9.23 | NumAromaticRings: | 0 |
