Glycoside
GD115017
Name:
Actinotetraose JFormula:
C55H80O27Smiles:
CC=C(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)=CC)C(O)C(O)C2OC2OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(=CC)CC)C2O)C(OC2OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(C)=CC)C2O)C(O)C1OAglycone:
CC=C(C)C(=O)O.CC=C(C)C(=O)O.CC=C(C)C(=O)O.CC=C(C)C(=O)OC.CC=C(C)C(=O)OC.CC=C(CC)C(=O)OSugarmoiety:
OCC1OOC(O)C(OC2C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)O1Other Identifiers
Properties
| HBA: | 27 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.67 |
| AlogP: | -0.26 | Num_rotatable_bonds: | 23 |
| MolWt: | 1173.22 | Num_heavy_atoms: | 82 |
| TPSA: | 384.25 | NumAromaticRings: | 0 |
Unique Aglycone
AD00342
Formula: C5H8O2
Smiles:
CC=C(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 100.12 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD45418
Formula: C6H10O2
Smiles:
CC=C(C)C(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.5 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 1 |
| MolWt: | 114.14 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD45419
Formula: C6H10O2
Smiles:
CC=C(CC)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 1.43 | Num_rotatable_bonds: | 2 |
| MolWt: | 114.14 | Num_heavy_atoms: | 8 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
