Glycoside
GD116890
Name:
4,5-dihydroxy-6-({5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-4H-chromen-7-yl}oxy)-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C40H36O16Smiles:
COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(OC6OC(CO)C(OC(=O)C=Cc7ccc(O)cc7)C(O)C6O)cc5o4)cc3OC2CO)ccc1OAglycone:
COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.25 |
| AlogP: | 2.9 | Num_rotatable_bonds: | 10 |
| MolWt: | 772.71 | Num_heavy_atoms: | 56 |
| TPSA: | 244.27 | NumAromaticRings: | 5 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD46510
Formula: C25H20O9
Smiles:
COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O| HBA: | 9 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.16 |
| AlogP: | 3.46 | Num_rotatable_bonds: | 4 |
| MolWt: | 464.43 | Num_heavy_atoms: | 34 |
| TPSA: | 138.82 | NumAromaticRings: | 4 |
