Glycoside
GD153787
Name:
4-hydroxy-1-[methoxy(oxo)methane]cyclohexylFormula:
C49H52O26Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=C(c3ccc(O)c(O)c3)[OH+][C]3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C(OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(O)C2O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)c1ccc(O)cc1.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.37 |
| AlogP: | -1.63 | Num_rotatable_bonds: | 15 |
| MolWt: | 1056.93 | Num_heavy_atoms: | 75 |
| TPSA: | 424.23 | NumAromaticRings: | 3 |
Unique Aglycone
AD00517
Formula: C8H8O3
Smiles:
COC(=O)c1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD44986
Formula: C15H13O6
Smiles:
OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
