Glycoside
GD139818
Name:
2-(3,4-dihydroxycyclohexyl)-3-({6-[({6-[({3-[4-(dimethylamino)cyclohexyl]prop-2-enoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C43H51O21NSmiles:
CN(C)c1ccc(C=CC(=O)OCC2OC(OCC3OC(OC4=C(c5ccc(O)c(O)c5)[OH+]C5=CC(O)=C[C](O)C5=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)cc1Aglycone:
COC(=O)C=Cc1ccc(N(C)C)cc1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.44 |
| AlogP: | -1.52 | Num_rotatable_bonds: | 13 |
| MolWt: | 917.87 | Num_heavy_atoms: | 65 |
| TPSA: | 340.48 | NumAromaticRings: | 2 |
Unique Aglycone
AD45227
Formula: C15H13O6
Smiles:
OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
AD56387
Formula: C12H15O2N
Smiles:
COC(=O)C=Cc1ccc(N(C)C)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.94 | Num_rotatable_bonds: | 3 |
| MolWt: | 205.26 | Num_heavy_atoms: | 15 |
| TPSA: | 29.54 | NumAromaticRings: | 1 |
