Glycoside
GD116003
Name:
1-[8-({6-[2-(4-ethyl-1H-pyrrol-3-yl)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]butan-1-oneFormula:
C29H37O9NSmiles:
CCCC(=O)c1c(C)cc2cc(OC)cc(OC3OC(C(O)Cc4c[nH]cc4CC)C(O)C(O)C3O)c2c1OAglycone:
CCCC(=O)c1c(C)cc2cc(OC)cc(O)c2c1O.CCc1c[nH]cc1CCOSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.48 |
| AlogP: | 2.53 | Num_rotatable_bonds: | 10 |
| MolWt: | 543.61 | Num_heavy_atoms: | 39 |
| TPSA: | 161.7 | NumAromaticRings: | 3 |
Unique Aglycone
AD45993
Formula: C16H18O4
Smiles:
CCCC(=O)c1c(C)cc2cc(OC)cc(O)c2c1O| HBA: | 4 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.31 |
| AlogP: | 3.55 | Num_rotatable_bonds: | 4 |
| MolWt: | 274.32 | Num_heavy_atoms: | 20 |
| TPSA: | 66.76 | NumAromaticRings: | 2 |
AD45994
Formula: C8H13ON
Smiles:
CCc1c[nH]cc1CCO| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 1.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 139.2 | Num_heavy_atoms: | 10 |
| TPSA: | 36.02 | NumAromaticRings: | 1 |
