Glycoside
GD021589
Name:
[6-({5,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoateFormula:
C23H30O12Smiles:
COc1cc(C(=O)OC[C@@H]2O[C@H](O[C@@H]3OC=C[C@@H]4[C@H]3[C@@](C)(O)C[C@H]4O)[C@H](O)[C@H](O)[C@H]2O)ccc1OAglycone:
CC1(O)CC(O)C2C=COC(O)C21.COC(=O)c1ccc(O)c(OC)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.61 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 6 |
| MolWt: | 498.48 | Num_heavy_atoms: | 35 |
| TPSA: | 184.6 | NumAromaticRings: | 1 |
Unique Aglycone
AD00095
Formula: C9H10O4
Smiles:
COC(=O)c1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.19 | Num_rotatable_bonds: | 2 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD05108
Formula: C9H14O4
Smiles:
CC1(O)CC(O)C2C=COC(O)C21| HBA: | 4 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | -0.4 | Num_rotatable_bonds: | 0 |
| MolWt: | 186.21 | Num_heavy_atoms: | 13 |
| TPSA: | 69.92 | NumAromaticRings: | 0 |
