Glycoside
GD140737
Name:
1-[methoxy(oxo)methane]-4-({3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyloxy)methyl]oxan-2-yl}oxy)cyclohexylFormula:
C56H62O34Smiles:
O=C(O)CC(=O)OCC1OC(OC2=C(c3cc(O)c(O)c(O)c3)[OH+]C3=CC(OC4OC(COC(=O)c5ccc(OC6OC(COC(=O)c7ccc(O)cc7)C(O)C(O)C6O)cc5)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C[C](O)C3=C2)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(O)cc1.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 34 | RingCount: | 9 |
| HBD: | 19 | FractionCSP3: | 0.45 |
| AlogP: | -4.71 | Num_rotatable_bonds: | 20 |
| MolWt: | 1279.08 | Num_heavy_atoms: | 90 |
| TPSA: | 546.75 | 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 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD44981
Formula: C15H13O7
Smiles:
OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 134.18 | NumAromaticRings: | 1 |
