Glycoside
GD128916
Name:
4-{5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl}-1,2-dihydroxy-6-methoxycyclohexylFormula:
C40H42O22Smiles:
COc1cc(C2=C(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)[OH+]2)cc(O)c1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COC(=O)CC(=O)O.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.35 |
| AlogP: | -0.69 | Num_rotatable_bonds: | 14 |
| MolWt: | 874.75 | Num_heavy_atoms: | 62 |
| TPSA: | 351.15 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD50179
Formula: C16H15O7
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.12 |
| AlogP: | 2.07 | Num_rotatable_bonds: | 2 |
| MolWt: | 319.29 | Num_heavy_atoms: | 23 |
| TPSA: | 123.18 | NumAromaticRings: | 1 |
