Glycoside
GD145015
Name:
4,5-dihydroxy-2-{[5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoateFormula:
C48H40O27Smiles:
O=C(OCC1OC(Oc2cc(O)c3c(c2)OC(c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C3c2c(O)cc(O)cc2O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)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(OC1C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c2C1c1c(O)cc(O)cc1O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 8 |
| HBD: | 18 | FractionCSP3: | 0.19 |
| AlogP: | 2.38 | Num_rotatable_bonds: | 11 |
| MolWt: | 1048.82 | Num_heavy_atoms: | 75 |
| TPSA: | 470.73 | NumAromaticRings: | 6 |
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 |
AD58239
Formula: C28H22O14
Smiles:
O=C(OC1C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c2C1c1c(O)cc(O)cc1O)c1cc(O)c(O)c(O)c1| HBA: | 14 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.11 |
| AlogP: | 2.94 | Num_rotatable_bonds: | 4 |
| MolWt: | 582.47 | Num_heavy_atoms: | 42 |
| TPSA: | 258.06 | NumAromaticRings: | 4 |
