Glycoside
GD121799
Name:
(3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetateFormula:
C38H36O15Smiles:
O=C1C=CC(O)(CC(=O)OCC2OC(OC(=O)CC3(O)C=CC(=O)C=C3)C(OC(=O)Cc3ccccc3)C(OC(=O)Cc3cccc(O)c3)C2O)C=C1Aglycone:
COC(=O)CC1(O)C=CC(=O)C=C1.O=C(O)Cc1cccc(O)c1.O=C(O)Cc1ccccc1.O=C1C=CC(O)(CC(=O)O)C=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.32 |
| AlogP: | 0.81 | Num_rotatable_bonds: | 13 |
| MolWt: | 732.69 | Num_heavy_atoms: | 53 |
| TPSA: | 229.49 | NumAromaticRings: | 2 |
Unique Aglycone
AD00909
Formula: C8H8O2
Smiles:
O=C(O)Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD08699
Formula: C9H10O4
Smiles:
COC(=O)CC1(O)C=CC(=O)C=C1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD08700
Formula: C8H8O4
Smiles:
O=C1C=CC(O)(CC(=O)O)C=C1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 2 |
| MolWt: | 168.15 | Num_heavy_atoms: | 12 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD49046
Formula: C8H8O3
Smiles:
O=C(O)Cc1cccc(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 1.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
