Glycoside
GD142588
Name:
3-{[3,4-dihydroxy-4-(1-hydroxy-3-methylbutyl)-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-(2-phenylethoxy)oxan-2-yl]methoxy}-3-oxopropanoic acidFormula:
C37H40O13Smiles:
CC(C)CC(O)C1(O)C(O)C(COC(=O)CC(=O)O)OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C1OCCc1ccccc1Aglycone:
CC(C)CCO.COC(=O)CC(=O)O.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.OCCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.38 |
| AlogP: | 3.41 | Num_rotatable_bonds: | 14 |
| MolWt: | 692.71 | Num_heavy_atoms: | 50 |
| TPSA: | 202.42 | NumAromaticRings: | 4 |
Unique Aglycone
AD00027
Formula: C8H10O
Smiles:
OCCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.22 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD04556
Formula: C15H10O4
Smiles:
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 1 |
| MolWt: | 254.24 | Num_heavy_atoms: | 19 |
| TPSA: | 70.67 | NumAromaticRings: | 3 |
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 |
AD22273
Formula: C5H12O
Smiles:
CC(C)CCO| HBA: | 1 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 1.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.15 | Num_heavy_atoms: | 6 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
