Glycoside
GD152418
Name:
4-{[(2-{[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-3-ylidene]oxy}-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxycyclohexanecarbonyloxy)oxan-3-yl)oxy](oxo)methane}-1,2,6-trihydroxycyclohexylFormula:
C35H30O19Smiles:
O=C(OC1C(OC2=C(c3ccc(O)c(O)c3)[OH+]C3=CC(O)=C[C](O)C3=C2)OC(CO)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1Aglycone:
O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.17 |
| AlogP: | 1.82 | Num_rotatable_bonds: | 8 |
| MolWt: | 754.61 | Num_heavy_atoms: | 54 |
| TPSA: | 326.62 | NumAromaticRings: | 3 |
Unique Aglycone
AD00518
Formula: C7H6O5
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | 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 |
