Glycoside
GD120228
Name:
4,5-dihydroxy-6-{[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxy}-2-methyloxan-3-yl 9-(deca-2,4-dienoyloxy)deca-2,4,7-trienoateFormula:
C36H48O12N4Smiles:
CCCCCC=CC=CC(=O)OC(C)C=CCC=CC=CC(=O)OC1C(C)OC(OC2C(O)C(CO)OC2n2cnc3c(O)ncnc32)C(O)C1OAglycone:
CCCCCC=CC=CC(=O)OC(C)C=CCC=CC=CC(=O)O.Oc1ncnc2c1N=C[N]2Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.53 |
| AlogP: | 2.23 | Num_rotatable_bonds: | 17 |
| MolWt: | 728.8 | Num_heavy_atoms: | 52 |
| TPSA: | 225.04 | NumAromaticRings: | 2 |
Unique Aglycone
AD00956
Formula: C5H3ON4
Smiles:
Oc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 0.09 | Num_rotatable_bonds: | 0 |
| MolWt: | 135.11 | Num_heavy_atoms: | 10 |
| TPSA: | 72.47 | NumAromaticRings: | 1 |
AD48270
Formula: C20H28O4
Smiles:
CCCCCC=CC=CC(=O)OC(C)C=CCC=CC=CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 4.75 | Num_rotatable_bonds: | 12 |
| MolWt: | 332.44 | Num_heavy_atoms: | 24 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
