Glycoside
GD147891
Name:
2-{[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methylbutanoateFormula:
C32H38O18Smiles:
CCC(C)C(=O)OC1C(O)C(C)OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2O)C1OAglycone:
CCC(C)C(=O)O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.5 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 9 |
| MolWt: | 710.64 | Num_heavy_atoms: | 50 |
| TPSA: | 295.73 | NumAromaticRings: | 3 |
Unique Aglycone
AD00363
Formula: C5H10O2
Smiles:
CCC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD12075
Formula: C15H10O8
Smiles:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12| HBA: | 8 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | 1.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 318.24 | Num_heavy_atoms: | 23 |
| TPSA: | 151.59 | NumAromaticRings: | 3 |
