Glycoside
GD132331
Name:
3-oxo-3-[(3,4,5-trihydroxy-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹â°.0â´,â¸.0¹³,¹â¸]icosa-1(20),2,4(8),9,13,15,17-heptaen-16-yloxy}oxan-2-yl)methoxy]propanoic acidFormula:
C25H22O13Smiles:
O=C(O)CC(=O)OCC1OC(Oc2ccc3c(c2)OC=C2c4cc5c(cc4OC23)OCO5)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.Oc1ccc2c(c1)OC=C1c3cc4c(cc3OC12)OCO4Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.36 |
| AlogP: | 0.49 | Num_rotatable_bonds: | 6 |
| MolWt: | 530.44 | Num_heavy_atoms: | 38 |
| TPSA: | 179.67 | NumAromaticRings: | 2 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD53574
Formula: C16H10O5
Smiles:
Oc1ccc2c(c1)OC=C1c3cc4c(cc3OC12)OCO4| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 2.99 | Num_rotatable_bonds: | 0 |
| MolWt: | 282.25 | Num_heavy_atoms: | 21 |
| TPSA: | 57.15 | NumAromaticRings: | 2 |
