Glycoside
GD131405
Name:
13,15-dihydroxy-7-{[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanamido)-4-[(3-phenylpropanoyl)oxy]oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹â°.0â´,â¹]hexadecane-5,5-dicarboxylic acidFormula:
C40H55O13NSmiles:
C=C1C(O)C23CCC4C(C(=O)O)(C(=O)O)CC(OC5OC(CO)C(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)CCc1ccccc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.7 |
| AlogP: | 3.18 | Num_rotatable_bonds: | 12 |
| MolWt: | 757.87 | Num_heavy_atoms: | 54 |
| TPSA: | 232.87 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
