Glycoside
GD147720
Name:
1-{7-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-decahydro-1-benzopyran-1-ium-2-yl}-3,4,5-trihydroxycyclohexylFormula:
C36H44O24Smiles:
CC1OC(OC2C(OC3=C(c4cc(O)c(O)c(O)c4)[OH+]C4=CC(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)=C[C](O)C4=C3)OC(CO)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 15 | FractionCSP3: | 0.53 |
| AlogP: | -4.3 | Num_rotatable_bonds: | 12 |
| MolWt: | 860.72 | Num_heavy_atoms: | 60 |
| TPSA: | 394.77 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD44981
Formula: C15H13O7
Smiles:
OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 134.18 | NumAromaticRings: | 1 |
