Glycoside
GD120103
Name:
{6-[(2-{4-[11-(acetyloxy)-9-(2-methylpropanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoateFormula:
C41H57O15N3Smiles:
CC(=O)OC1CCNC(c2ccc(OC3OC(C)C(O)C(O)C3OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O)cc2)CC(O)=NCCCN(C(=O)C(C)C)C1Aglycone:
CC(=O)OC1CCNC(c2ccc(O)cc2)CC(O)=NCCCN(C(=O)C(C)C)C1.COC(=O)c1ccccc1Sugarmoiety:
CC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.61 |
| AlogP: | 0.77 | Num_rotatable_bonds: | 10 |
| MolWt: | 831.91 | Num_heavy_atoms: | 59 |
| TPSA: | 255.6 | NumAromaticRings: | 2 |
Unique Aglycone
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD48206
Formula: C22H33O5N3
Smiles:
CC(=O)OC1CCNC(c2ccc(O)cc2)CC(O)=NCCCN(C(=O)C(C)C)C1| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.59 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 3 |
| MolWt: | 419.52 | Num_heavy_atoms: | 30 |
| TPSA: | 111.46 | NumAromaticRings: | 1 |
