Glycoside
GD143286
Name:
1-({3-[(3,4-dihydroxy-4-{[(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy]methyl}oxolan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C31H46O16Smiles:
CC(=CCO)CCC=C(C)C(=O)OCC1(O)COC(OC2C(OC3OC=C(C(=O)O)C4CC(O)C(C)C34)OC(CO)C(O)C2O)C1OAglycone:
CC1C(O)CC2C(C(=O)O)=COC(O)C21.COC(=O)C(C)=CCCC(C)=CCOSugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.74 |
| AlogP: | -1.56 | Num_rotatable_bonds: | 13 |
| MolWt: | 674.69 | Num_heavy_atoms: | 47 |
| TPSA: | 251.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD07728
Formula: C10H14O5
Smiles:
CC1C(O)CC2C(C(=O)O)=COC(O)C21| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.7 |
| AlogP: | -0.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 214.22 | Num_heavy_atoms: | 15 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
AD21501
Formula: C11H18O3
Smiles:
COC(=O)C(C)=CCCC(C)=CCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.55 |
| AlogP: | 1.82 | Num_rotatable_bonds: | 5 |
| MolWt: | 198.26 | Num_heavy_atoms: | 14 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
