Glycoside
GD145447
Name:
5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylateFormula:
C40H30O25Smiles:
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)c1cc(O)c(O)c(O)c1Aglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.2 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 9 |
| MolWt: | 910.66 | Num_heavy_atoms: | 65 |
| TPSA: | 424.7 | NumAromaticRings: | 5 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
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 |
AD58383
Formula: C13H8O8
Smiles:
O=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21| HBA: | 8 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.15 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 1 |
| MolWt: | 292.2 | Num_heavy_atoms: | 21 |
| TPSA: | 145.27 | NumAromaticRings: | 2 |
