Glycoside
GD152309
Name:
NoneFormula:
C39H41O20Smiles:
O=C1C=CC(=C2Oc3cc(O)cc(OC4OC(C[OH2+])C(OC(=O)CC(=O)O)C(O)C4O)c3C=C2OC2OC(COC(O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C=C1Aglycone:
COC(O)C=Cc1ccc(O)cc1.O=C(O)CC(=O)O.O=C1C=CC(=C2Oc3cc(O)cc(O)c3C=C2O)C=C1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.36 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 13 |
| MolWt: | 829.74 | Num_heavy_atoms: | 59 |
| TPSA: | 320.79 | NumAromaticRings: | 2 |
Unique Aglycone
AD13454
Formula: C3H4O4
Smiles:
O=C(O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD49485
Formula: C10H12O3
Smiles:
COC(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | 1.37 | Num_rotatable_bonds: | 3 |
| MolWt: | 180.2 | Num_heavy_atoms: | 13 |
| TPSA: | 49.69 | NumAromaticRings: | 1 |
AD49486
Formula: C15H10O5
Smiles:
O=C1C=CC(=C2Oc3cc(O)cc(O)c3C=C2O)C=C1| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 2.34 | Num_rotatable_bonds: | 0 |
| MolWt: | 270.24 | Num_heavy_atoms: | 20 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
