Glycoside
GD155521
Name:
3-[(3,4-dihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-(2-phenylethoxy)oxan-2-yl)methoxy]-2-(methylazaniumyl)-3-oxopropanoateFormula:
C33H33O12NSmiles:
CNC(C(=O)O)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(OCCc2ccccc2)C(O)C1OAglycone:
CNC(C(=O)O)C(=O)OC.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.OCCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.3 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 12 |
| MolWt: | 635.62 | Num_heavy_atoms: | 46 |
| TPSA: | 194.22 | 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 |
AD45540
Formula: C5H9O4N
Smiles:
CNC(C(=O)O)C(=O)OC| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -1.17 | Num_rotatable_bonds: | 3 |
| MolWt: | 147.13 | Num_heavy_atoms: | 10 |
| TPSA: | 75.63 | NumAromaticRings: | 0 |
