Glycoside
GD132041
Name:
13,15-dihydroxy-7-{[6-(hydroxymethyl)-3-(3-methylbutanamido)-4-[(3-phenylpropanoyl)oxy]-5-(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹â°.0â´,â¹]hexadecane-5,5-dicarboxylic acidFormula:
C40H55O16NSSmiles:
C=C1C(O)C23CCC4C(C(=O)O)(C(=O)O)CC(OC5OC(CO)C(OS(=O)(=O)O)C(OC(=O)CCc6ccccc6)C5N=C(O)CC(C)C)CC4(C)C2CCC1(O)C3Aglycone:
C=C1C(O)C23CCC4C(C(=O)O)(C(=O)O)CC(O)CC4(C)C2CCC1(O)C3.CC(C)CC(=N)O.O=C(O)CCc1ccccc1.O=S(=O)(O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.7 |
| AlogP: | 3.01 | Num_rotatable_bonds: | 14 |
| MolWt: | 837.94 | Num_heavy_atoms: | 58 |
| TPSA: | 276.24 | NumAromaticRings: | 1 |
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 |
AD02546
Formula: C20H28O7
Smiles:
C=C1C(O)C23CCC4C(C(=O)O)(C(=O)O)CC(O)CC4(C)C2CCC1(O)C3| HBA: | 7 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.8 |
| AlogP: | 1.16 | Num_rotatable_bonds: | 2 |
| MolWt: | 380.44 | Num_heavy_atoms: | 27 |
| TPSA: | 135.29 | NumAromaticRings: | 0 |
AD02548
Formula: C9H10O2
Smiles:
O=C(O)CCc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 3 |
| MolWt: | 150.18 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD44893
Formula: C5H11ON
Smiles:
CC(C)CC(=N)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 1.57 | Num_rotatable_bonds: | 2 |
| MolWt: | 101.15 | Num_heavy_atoms: | 7 |
| TPSA: | 44.08 | NumAromaticRings: | 0 |
