Glycoside
GD131521
Name:
1,5-bis({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl) 3-hydroxy-3-methylpentanedioateFormula:
C54H58O29Smiles:
COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1OC1OC(COC(=O)CC(C)(O)CC(=O)OCC2OC(Oc3ccc(-c4cc(=O)c5c(O)c(OC)c(O)c(OC)c5o4)cc3OC)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)CC(C)(O)CC(=O)OC.COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1O.COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.41 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 20 |
| MolWt: | 1171.03 | Num_heavy_atoms: | 83 |
| TPSA: | 427.85 | NumAromaticRings: | 6 |
Unique Aglycone
AD04978
Formula: C18H16O8
Smiles:
COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1O| HBA: | 8 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | 2.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 360.32 | Num_heavy_atoms: | 26 |
| TPSA: | 118.59 | 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 |
