Glycoside
GD005414
Name:
GLYCOMERFormula:
C27H31O13PSSmiles:
CCCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(OP(=O)(O)O)cc2)O[C@H](COS(=O)(=O)c2ccc3ccccc3c2)[C@H]1OAglycone:
COS(=O)(=O)c1ccc2ccccc2c1.O=P(O)(O)Oc1ccc(O)cc1Sugarmoiety:
CCCOC1C(O)C(O)OC(O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.37 |
| AlogP: | 2.91 | Num_rotatable_bonds: | 12 |
| MolWt: | 626.57 | Num_heavy_atoms: | 42 |
| TPSA: | 184.35 | NumAromaticRings: | 3 |
Unique Aglycone
AD04604
Formula: C11H10O3S
Smiles:
COS(=O)(=O)c1ccc2ccccc2c1| HBA: | 3 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.09 |
| AlogP: | 2.17 | Num_rotatable_bonds: | 2 |
| MolWt: | 222.27 | Num_heavy_atoms: | 15 |
| TPSA: | 43.37 | NumAromaticRings: | 2 |
AD04605
Formula: C6H7O5P
Smiles:
O=P(O)(O)Oc1ccc(O)cc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 2 |
| MolWt: | 190.09 | Num_heavy_atoms: | 12 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
