Glycoside
GD140080
Name:
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹â°.0â´,â¹]hexadecane-5-carboxylic acidFormula:
C31H48O14Smiles:
C=C1C2CCC3C4(C)CC(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC(C(=O)O)C4CCC3(C2)C1OAglycone:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)C4CCC3(C2)C1OSugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.9 |
| AlogP: | -1.76 | Num_rotatable_bonds: | 7 |
| MolWt: | 644.71 | Num_heavy_atoms: | 45 |
| TPSA: | 236.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD01409
Formula: C19H28O4
Smiles:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)C4CCC3(C2)C1O| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.84 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 320.43 | Num_heavy_atoms: | 23 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
