Glycoside
GD133444
Name:
3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-({4-[2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl}oxy)oxan-2-yl)methoxy]-3-oxopropanoic acidFormula:
C27H42O15Smiles:
CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1OC1OCC(O)(CO)C1OAglycone:
CC(O)CCC1C(CO)=CC(=O)CC1(C)C.COC(=O)CC(=O)OSugarmoiety:
OCC1(O)COC(OC2C(O)OC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.81 |
| AlogP: | -2.0 | Num_rotatable_bonds: | 13 |
| MolWt: | 606.62 | Num_heavy_atoms: | 42 |
| TPSA: | 238.97 | NumAromaticRings: | 0 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD47820
Formula: C13H22O3
Smiles:
CC(O)CCC1C(CO)=CC(=O)CC1(C)C| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.77 |
| AlogP: | 1.68 | Num_rotatable_bonds: | 4 |
| MolWt: | 226.32 | Num_heavy_atoms: | 16 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
