Glycoside
GD132505
Name:
6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)-5-{2-[4-(3-hydroxypropyl)-octahydro-1H-2-benzopyran-5-yl]ethyl}oxan-2-yl]oxy}naphthalene-2-carboxylic acidFormula:
C34H46O12Smiles:
CC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C(O)(CCC4CCCC5COCC(CCCO)C45)C(O)C3O)c2c1OAglycone:
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O)c2c1O.CCC1CCCC2COCC(CCCO)C12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.65 |
| AlogP: | 2.54 | Num_rotatable_bonds: | 11 |
| MolWt: | 646.73 | Num_heavy_atoms: | 46 |
| 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 |
AD46641
Formula: C14H26O2
Smiles:
CCC1CCCC2COCC(CCCO)C12| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 4 |
| MolWt: | 226.36 | Num_heavy_atoms: | 16 |
| TPSA: | 29.46 | NumAromaticRings: | 0 |
