Glycoside
GD140628
Name:
1-(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl)methyl 5-methyl 3-hydroxy-3-methylpentanedioateFormula:
C35H42O20Smiles:
COC(=O)CC(C)(O)CC(=O)OCC1OC(Oc2c(-c3ccc(O)c(OC)c3)oc3cc(OC)cc(O)c3c2=O)C(OC2OCC(O)(CO)C2O)C(O)C1OAglycone:
COC(=O)CC(C)(O)CC(=O)OC.COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1Sugarmoiety:
OCC1(O)COC(OC2C(O)OC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.51 |
| AlogP: | -1.21 | Num_rotatable_bonds: | 14 |
| MolWt: | 782.7 | Num_heavy_atoms: | 55 |
| TPSA: | 300.03 | NumAromaticRings: | 3 |
Unique Aglycone
AD13813
Formula: C17H14O7
Smiles:
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 109.36 | NumAromaticRings: | 3 |
AD15282
Formula: C8H14O5
Smiles:
COC(=O)CC(C)(O)CC(=O)OC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 4 |
| MolWt: | 190.19 | Num_heavy_atoms: | 13 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
