Glycoside
GD118112
Name:
Paeonianin CFormula:
C75H54O47Smiles:
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1C1c2c(O)c(O)c(O)c3c2C(=O)OC1C(C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OCC1O)OC(=O)c1cc(O)c(O)c(O)c1-3)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=C(O)c1cc(O)c(O)c(O)c1.O=C1OCC(O)C(C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4c2c(C(=O)O)cc(O)c(O)c2O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 47 | RingCount: | 13 |
| HBD: | 28 | FractionCSP3: | 0.16 |
| AlogP: | 2.45 | Num_rotatable_bonds: | 13 |
| MolWt: | 1707.21 | Num_heavy_atoms: | 122 |
| TPSA: | 812.37 | NumAromaticRings: | 9 |
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 |
AD47193
Formula: C41H28O26
Smiles:
O=C1OCC(O)C(C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4c2c(C(=O)O)cc(O)c(O)c2O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O| HBA: | 26 | RingCount: | 8 |
| HBD: | 17 | FractionCSP3: | 0.15 |
| AlogP: | 1.27 | Num_rotatable_bonds: | 3 |
| MolWt: | 936.65 | Num_heavy_atoms: | 67 |
| TPSA: | 466.18 | NumAromaticRings: | 5 |
