Glycoside
GD140328
Name:
3-oxo-3-{[3,4,5-trihydroxy-6-({12-methyl-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹â°.0â´,â¸.0¹³,¹â¸]icosa-2(10),3,8,13,15,17-hexaen-16-yl}oxy)oxan-2-yl]methoxy}propanoic acidFormula:
C26H26O13Smiles:
CC12Oc3cc4c(cc3C1COc1cc(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)ccc12)OCO4Aglycone:
CC12Oc3cc4c(cc3C1COc1cc(O)ccc12)OCO4.COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.46 |
| AlogP: | 0.4 | Num_rotatable_bonds: | 6 |
| MolWt: | 546.48 | Num_heavy_atoms: | 39 |
| 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 |
AD56582
Formula: C17H14O5
Smiles:
CC12Oc3cc4c(cc3C1COc1cc(O)ccc12)OCO4| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.29 |
| AlogP: | 2.9 | Num_rotatable_bonds: | 0 |
| MolWt: | 298.29 | Num_heavy_atoms: | 22 |
| TPSA: | 57.15 | NumAromaticRings: | 2 |
