Glycoside
GD136718
Name:
{6-[(2-{[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]methyl}-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C43H56O26Smiles:
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OCC2(OCC3(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OCC1OC(CO)(OCC2(OCC3(OC4OC(O)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.58 |
| AlogP: | -5.8 | Num_rotatable_bonds: | 20 |
| MolWt: | 988.9 | Num_heavy_atoms: | 69 |
| TPSA: | 409.66 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
