Glycoside
GD126734
Name:
4-[5-({3,4-dihydroxy-6-[(penta-1,4-dien-2-yloxy)methyl]oxan-2-yl}oxy)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl]-1,2-dihydroxy-6-methylcyclohexylFormula:
C42H46O17Smiles:
C=CCC(=C)OCC1CC(O)C(O)C(OC2=CC(O)=C[C]3[OH+]C(c4cc(C)c(O)c(O)c4)=C(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)C=C32)O1Aglycone:
C=CCC(=C)OC.COC(=O)C=Cc1ccc(O)cc1.Cc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1OSugarmoiety:
OC1CC(O)C(O)C(O)O1.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.33 |
| AlogP: | 2.73 | Num_rotatable_bonds: | 14 |
| MolWt: | 822.81 | Num_heavy_atoms: | 59 |
| TPSA: | 267.32 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD47009
Formula: C6H10O
Smiles:
C=CCC(=C)OC| HBA: | 1 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.33 |
| AlogP: | 1.72 | Num_rotatable_bonds: | 3 |
| MolWt: | 98.14 | Num_heavy_atoms: | 7 |
| TPSA: | 9.23 | NumAromaticRings: | 0 |
AD51296
Formula: C16H15O6
Smiles:
Cc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.12 |
| AlogP: | 2.37 | Num_rotatable_bonds: | 1 |
| MolWt: | 303.29 | Num_heavy_atoms: | 22 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
