Glycoside
GD128976
Name:
1-[methoxy(oxo)methane]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylFormula:
C40H46O22Smiles:
O=C(OCC1OC(Oc2cc(O)c3c(c2)[OH+]C(=C2C=C[C](O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C3)C(O)C(O)C1O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1Aglycone:
COC(=O)c1ccc(O)cc1.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.45 |
| AlogP: | -3.69 | Num_rotatable_bonds: | 11 |
| MolWt: | 878.79 | Num_heavy_atoms: | 62 |
| TPSA: | 357.47 | NumAromaticRings: | 2 |
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 |
AD45378
Formula: C15H13O5
Smiles:
OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1| HBA: | 5 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 0 |
| MolWt: | 273.26 | Num_heavy_atoms: | 20 |
| TPSA: | 93.72 | NumAromaticRings: | 1 |
