Glycoside
GD115643
Name:
3-[(6-{[(3-cyclohexylprop-2-enoyl)peroxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxycyclohexyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-4-ylFormula:
C36H38O17Smiles:
O=C(C=Cc1ccccc1)OOCC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[OH+]C2=C2C=C[C](O)C=C2)C(O)C(O)C1OAglycone:
COOC(=O)C=Cc1ccccc1.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.33 |
| AlogP: | -0.54 | Num_rotatable_bonds: | 10 |
| MolWt: | 742.68 | Num_heavy_atoms: | 53 |
| TPSA: | 267.32 | NumAromaticRings: | 2 |
Unique Aglycone
AD45378
Formula: C15H13O5
Smiles:
OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1| HBA: | 5 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 0 |
| MolWt: | 273.26 | Num_heavy_atoms: | 20 |
| TPSA: | 93.72 | NumAromaticRings: | 1 |
AD45782
Formula: C10H10O3
Smiles:
COOC(=O)C=Cc1ccccc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 1.8 | Num_rotatable_bonds: | 3 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 35.53 | NumAromaticRings: | 1 |
