Glycoside
GD124479
Name:
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8,12b-tetrahydroxy-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trioneFormula:
C31H36O18SSmiles:
CC1(O)CC2(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1OAglycone:
CC1(O)CC2(O)C(O)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(S)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.58 |
| AlogP: | -4.91 | Num_rotatable_bonds: | 6 |
| MolWt: | 728.68 | Num_heavy_atoms: | 50 |
| TPSA: | 310.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD50286
Formula: C19H16O9
Smiles:
CC1(O)CC2(O)C(O)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O| HBA: | 9 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.32 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 388.33 | Num_heavy_atoms: | 28 |
| TPSA: | 172.59 | NumAromaticRings: | 1 |
