Glycoside
GD146746
Name:
1-{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-en-1-yl]oxy}methyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl}-3,4-dihydroxycyclohexylFormula:
C39H42O20Smiles:
O=C(O)CC(=O)OCC1OC(OC2=CC(O)=C[C]3[OH+]C(c4ccc(O)c(O)c4)=C(OC4OC(COCC=Cc5ccc(O)cc5)C(O)C(O)C4O)C=C32)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.COCC=Cc1ccc(O)cc1.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.36 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 14 |
| MolWt: | 830.75 | Num_heavy_atoms: | 59 |
| TPSA: | 324.85 | NumAromaticRings: | 2 |
Unique Aglycone
AD02642
Formula: C10H12O2
Smiles:
COCC=Cc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 2.05 | Num_rotatable_bonds: | 3 |
| MolWt: | 164.2 | Num_heavy_atoms: | 12 |
| TPSA: | 29.46 | 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 |
AD44986
Formula: C15H13O6
Smiles:
OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=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 |
