Glycoside
GD116623
Name:
9-formyl-2-[({3-hydroxy-5-methoxy-6-methyl-4-[(2-oxohepta-3,5-dien-3-yl)oxy]oxan-2-yl}oxy)methyl]-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0â´,â¸]tridec-12-ene-1-carboxylic acidFormula:
C34H48O9Smiles:
CC=CC=C(OC1C(O)C(OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)OC(C)C1OC)C(C)=OAglycone:
CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CO)C13C(=O)O.CC=CC=C(O)C(C)=OSugarmoiety:
COC1C(C)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.74 |
| AlogP: | 4.48 | Num_rotatable_bonds: | 11 |
| MolWt: | 600.75 | Num_heavy_atoms: | 43 |
| TPSA: | 128.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD00440
Formula: C20H28O4
Smiles:
CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CO)C13C(=O)O| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 2.9 | Num_rotatable_bonds: | 4 |
| MolWt: | 332.44 | Num_heavy_atoms: | 24 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD46351
Formula: C7H10O2
Smiles:
CC=CC=C(O)C(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.29 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 126.15 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
