Glycoside
GD140195
Name:
ChaetiacandinFormula:
C43H60O16Smiles:
CCCC=CC=CC(O)CC=CC=CC(=O)OC1C(O)C(c2c(O)cc(O)cc2CO)OC(CO)C1OC1OC(C(O)COC(=O)C=CC=CCCCCC)C(O)C1OAglycone:
CCCC=CC=CC(O)CC=CC=CC(=O)O.CCCCCC=CC=CC(=O)OCCO.OCc1cc(O)cc(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.53 |
| AlogP: | 2.5 | Num_rotatable_bonds: | 23 |
| MolWt: | 832.94 | Num_heavy_atoms: | 59 |
| TPSA: | 262.36 | NumAromaticRings: | 1 |
Unique Aglycone
AD00090
Formula: C7H8O3
Smiles:
OCc1cc(O)cc(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.14 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 140.14 | Num_heavy_atoms: | 10 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
AD54337
Formula: C14H20O3
Smiles:
CCCC=CC=CC(O)CC=CC=CC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 8 |
| MolWt: | 236.31 | Num_heavy_atoms: | 17 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD56527
Formula: C12H20O3
Smiles:
CCCCCC=CC=CC(=O)OCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.58 |
| AlogP: | 2.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 212.29 | Num_heavy_atoms: | 15 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
