Glycoside
GD121230
Name:
3-[(3-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C37H40O19Smiles:
COc1cc(C2=C(OC3OC(CO)C(O)C(O)C3OC3OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C3O)C=C3[C](O)C=C(O)C=C3[OH+]2)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)ccc1OSugarmoiety:
OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.35 |
| AlogP: | -0.34 | Num_rotatable_bonds: | 11 |
| MolWt: | 788.71 | Num_heavy_atoms: | 56 |
| TPSA: | 307.78 | NumAromaticRings: | 2 |
Unique Aglycone
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD48107
Formula: C16H15O6
Smiles:
COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 2.36 | Num_rotatable_bonds: | 2 |
| MolWt: | 303.29 | Num_heavy_atoms: | 22 |
| TPSA: | 102.95 | NumAromaticRings: | 1 |
