Glycoside
GD139116
Name:
{6-[(2-{4-[11-(acetyloxy)-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-phenylprop-2-enoateFormula:
C44H61O15N3Smiles:
CCC(C)C(=O)N1CCCN=C(O)CC(c2ccc(OC3OC(C)C(O)C(O)C3OC3OC(COC(=O)C=Cc4ccccc4)C(O)C(O)C3O)cc2)NCCC(OC(C)=O)C1Aglycone:
CCC(C)C(=O)N1CCCN=C(O)CC(c2ccc(O)cc2)NCCC(OC(C)=O)C1.COC(=O)C=Cc1ccccc1Sugarmoiety:
CC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.59 |
| AlogP: | 1.56 | Num_rotatable_bonds: | 12 |
| MolWt: | 871.98 | Num_heavy_atoms: | 62 |
| TPSA: | 255.6 | NumAromaticRings: | 2 |
Unique Aglycone
AD00648
Formula: C10H10O2
Smiles:
COC(=O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 1.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 162.19 | Num_heavy_atoms: | 12 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD45211
Formula: C23H35O5N3
Smiles:
CCC(C)C(=O)N1CCCN=C(O)CC(c2ccc(O)cc2)NCCC(OC(C)=O)C1| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.61 |
| AlogP: | 2.97 | Num_rotatable_bonds: | 4 |
| MolWt: | 433.55 | Num_heavy_atoms: | 31 |
| TPSA: | 111.46 | NumAromaticRings: | 1 |
