Glycoside
GD126434
Name:
3-[(6-{[(6-{[(3-cyclohexylprop-2-enoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C41H46O21Smiles:
O=C(C=Cc1ccccc1)OCC1OC(OCC2OC(OC3=C(c4ccc(O)c(O)c4)[OH+]C4=CC(O)=C[C](O)C4=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccccc1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.41 |
| AlogP: | -1.59 | Num_rotatable_bonds: | 12 |
| MolWt: | 874.8 | Num_heavy_atoms: | 62 |
| TPSA: | 337.24 | NumAromaticRings: | 2 |
Unique Aglycone
AD00648
Formula: C10H10O2
Smiles:
COC(=O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 1.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 162.19 | Num_heavy_atoms: | 12 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD45227
Formula: C15H13O6
Smiles:
OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=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 |
