Glycoside
GD155168
Name:
15-hydroxy-7-{[5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹â°.0â´,â¹]hexadecane-5,5-dicarboxylic acidFormula:
C31H46O15SSmiles:
C=C1C2CCC3C4(C)CC(OC5OC(CO)C(O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1OAglycone:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O.CC(C)CC(=O)O.O=S(=O)(O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.84 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 10 |
| MolWt: | 690.76 | Num_heavy_atoms: | 47 |
| TPSA: | 243.65 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01937
Formula: C20H28O6
Smiles:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O| HBA: | 6 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.8 |
| AlogP: | 2.05 | Num_rotatable_bonds: | 2 |
| MolWt: | 364.44 | Num_heavy_atoms: | 26 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
