Glycoside
GD156516
Name:
5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohexyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-8-ylFormula:
C55H62O29Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3=C[C](O)C4=CC(OC5OC(CO)C(O)C(O)C5O)=C(c5ccc(O)c(OC6OC(COC(=O)C=Cc7cc(OC)c(O)c(OC)c7)C(O)C(O)C6O)c5)[OH+]C4=C3)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.4 |
| AlogP: | -1.43 | Num_rotatable_bonds: | 20 |
| MolWt: | 1187.07 | Num_heavy_atoms: | 84 |
| TPSA: | 440.92 | NumAromaticRings: | 3 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
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 |
