Glycoside
GD129084
Name:
6-acetyl-5,8-dihydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)-5-(3-{7-oxaspiro[4.5]decan-10-yl}butyl)oxan-2-yl]oxy}naphthalene-2-carboxylic acidFormula:
C33H44O12Smiles:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C(O)(CCC(C)C4CCOCC45CCCC5)C(O)C3O)c2c1OAglycone:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O)c2c1O.CCC(C)C1CCOCC12CCCC2Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.64 |
| AlogP: | 3.02 | Num_rotatable_bonds: | 9 |
| MolWt: | 632.7 | Num_heavy_atoms: | 45 |
| TPSA: | 203.44 | NumAromaticRings: | 2 |
Unique Aglycone
AD47220
Formula: C14H12O6
Smiles:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O)c2c1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | 2.17 | Num_rotatable_bonds: | 2 |
| MolWt: | 276.24 | Num_heavy_atoms: | 20 |
| TPSA: | 115.06 | NumAromaticRings: | 2 |
AD52282
Formula: C13H24O
Smiles:
CCC(C)C1CCOCC12CCCC2| HBA: | 1 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | 3.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 196.33 | Num_heavy_atoms: | 14 |
| TPSA: | 9.23 | NumAromaticRings: | 0 |
