Glycoside
GD121464
Name:
{3,4,5-trihydroxy-6-[(3-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,â´]dec-7-en-5-yl]oxy}-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-4-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C46H56O24Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(O)C(OC4C5C=COC(OC6OC(CO)C(O)C(O)C6O)C5C5(CO)OC45)OC(C)C3OC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.O=C(O)C=Cc1ccc(O)cc1.OCC12OC1C(O)C1C=COC(O)C12Sugarmoiety:
CC1OC(O)C(O)C(OC2OC(O)C(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.57 |
| AlogP: | -2.97 | Num_rotatable_bonds: | 16 |
| MolWt: | 992.93 | Num_heavy_atoms: | 70 |
| TPSA: | 361.5 | NumAromaticRings: | 2 |
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 |
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD04913
Formula: C9H12O5
Smiles:
OCC12OC1C(O)C1C=COC(O)C12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 200.19 | Num_heavy_atoms: | 14 |
| TPSA: | 82.45 | NumAromaticRings: | 0 |
