Glycoside
GD032471
Name:
3-oxo-3-{[3,4,5-trihydroxy-6-({7-hydroxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.0âµ,¹³]trideca-1(12),5(13),6,8,10-pentaen-8-yl}oxy)oxan-2-yl]methoxy}propanoic acidFormula:
C27H24O12Smiles:
O=C(O)CC(=O)OC[C@@H]1O[C@H](Oc2c(O)cc3c4c(ccc(-c5ccccc5)c24)C(=O)OC3)[C@H](O)[C@H](O)[C@H]1OAglycone:
COC(=O)CC(=O)O.O=C1OCc2cc(O)c(O)c3c(-c4ccccc4)ccc1c23Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.3 |
| AlogP: | 1.09 | Num_rotatable_bonds: | 7 |
| MolWt: | 540.48 | Num_heavy_atoms: | 39 |
| TPSA: | 189.28 | NumAromaticRings: | 3 |
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 |
AD20829
Formula: C18H12O4
Smiles:
O=C1OCc2cc(O)c(O)c3c(-c4ccccc4)ccc1c23| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.06 |
| AlogP: | 3.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 292.29 | Num_heavy_atoms: | 22 |
| TPSA: | 66.76 | NumAromaticRings: | 3 |
