Glycoside
GD010367
Name:
NEOCHEBULINIC ACIDFormula:
C41H34O28Smiles:
O=C(CCC(=O)O[C@@H]1[C@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)OC1c2c(cc(O)c(O)c2O)C(=O)OC1C(=O)OAglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)CCC(=O)OC1c2c(cc(O)c(O)c2O)C(=O)OC1C(=O)O.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.24 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 13 |
| MolWt: | 974.7 | Num_heavy_atoms: | 69 |
| TPSA: | 467.32 | NumAromaticRings: | 4 |
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 |
AD08018
Formula: C14H12O11
Smiles:
O=C(O)CCC(=O)OC1c2c(cc(O)c(O)c2O)C(=O)OC1C(=O)O| HBA: | 11 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.29 |
| AlogP: | -0.12 | Num_rotatable_bonds: | 5 |
| MolWt: | 356.24 | Num_heavy_atoms: | 25 |
| TPSA: | 187.89 | NumAromaticRings: | 1 |
