Glycoside
GD155119
Name:
5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxycyclohexyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-4-ylFormula:
C29H34O16Smiles:
CC(=O)OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(CO)C(O)C(O)C2O)C(=C2C=C[C](O)C=C2)[OH+]3)C(O)C(O)C1OAglycone:
COC(C)=O.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: | 16 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.45 |
| AlogP: | -2.16 | Num_rotatable_bonds: | 7 |
| MolWt: | 638.58 | Num_heavy_atoms: | 45 |
| TPSA: | 258.09 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
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 |
