Glycoside
GD136108
Name:
2-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3'-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-2-carboxylateFormula:
C35H40O18Smiles:
C=CC1C(OC2OC(CO)C(O)C(O)C2OC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2-c2cccc(O)c2)OC=C2C(=O)OCCC21Aglycone:
C=CC1C(O)OC=C2C(=O)OCCC21.O=C(O)c1c(O)cc(O)cc1-c1cccc(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.49 |
| AlogP: | -1.47 | Num_rotatable_bonds: | 10 |
| MolWt: | 748.69 | Num_heavy_atoms: | 53 |
| TPSA: | 280.82 | NumAromaticRings: | 2 |
Unique Aglycone
AD06795
Formula: C10H12O4
Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 196.2 | Num_heavy_atoms: | 14 |
| TPSA: | 55.76 | NumAromaticRings: | 0 |
AD44490
Formula: C13H10O5
Smiles:
O=C(O)c1c(O)cc(O)cc1-c1cccc(O)c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.17 | Num_rotatable_bonds: | 2 |
| MolWt: | 246.22 | Num_heavy_atoms: | 18 |
| TPSA: | 97.99 | NumAromaticRings: | 2 |
