Glycoside
GD127278
Name:
3-[(3-{[3,4-dihydroxy-4-({[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C35H36O17Smiles:
COc1cc(C=CC(=O)OCC2(O)COC(OC3C(OC4=C(c5ccc(O)c(O)c5)[OH+]C5=CC(O)=C[C](O)C5=C4)OCC(O)C3O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(O)C(OC2OCC(O)(O)C2O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.31 |
| AlogP: | 0.94 | Num_rotatable_bonds: | 10 |
| MolWt: | 728.66 | Num_heavy_atoms: | 52 |
| TPSA: | 267.32 | NumAromaticRings: | 2 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | 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 |
