Glycoside
GD156661
Name:
3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[({3-[4-(trifluoromethyl)cyclohexyl]prop-2-enoyl}oxy)methyl]oxan-2-yl}oxy)methyl]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C42H45O21F3Smiles:
O=C(C=Cc1ccc(C(F)(F)F)cc1)OCC1OC(OCC2OC(OC3=C(c4ccc(O)c(O)c4)[OH+]C4=CC(O)=C[C](O)C4=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(C(F)(F)F)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: | 21 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.43 |
| AlogP: | -0.57 | Num_rotatable_bonds: | 12 |
| MolWt: | 942.8 | Num_heavy_atoms: | 66 |
| TPSA: | 337.24 | 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 |
AD62011
Formula: C11H9O2F3
Smiles:
COC(=O)C=Cc1ccc(C(F)(F)F)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.18 |
| AlogP: | 2.89 | Num_rotatable_bonds: | 2 |
| MolWt: | 230.18 | Num_heavy_atoms: | 16 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
