Glycoside
GD131806
Name:
4-[3-({1-[(3,4-dihydroxy-10-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-5,9,11-trien-2-yl)carbamoyl]-1,2-dihydroxytricos-13-en-3-yl}oxy)-2-hydroxy-3-oxopropoxy]-4-oxobutyl 4-hydroxybutanoateFormula:
C61H107O19NSmiles:
CCCCCCCC=CC(C)=CCCC=CC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)N=C(O)C(O)C(O)C(CCCCCCCCCC=CCCCCCCCCC)OC(=O)C(O)COC(=O)CCCOC(=O)CCCOAglycone:
CCCCCCCC=CC(C)=CCCC=CC(O)C(O)C([NH])CO.CCCCCCCCCC=CCCCCCCCCC.O=CC(O)COC(=O)CCCOC(=O)CCCOSugarmoiety:
OCC(O)C(O)CO.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 1 |
| HBD: | 11 | FractionCSP3: | 0.8 |
| AlogP: | 6.89 | Num_rotatable_bonds: | 50 |
| MolWt: | 1158.51 | Num_heavy_atoms: | 81 |
| TPSA: | 332.25 | NumAromaticRings: | 0 |
Unique Aglycone
AD14184
Formula: C20H40
Smiles:
CCCCCCCCCC=CCCCCCCCCC| HBA: | 0 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.9 |
| AlogP: | 7.82 | Num_rotatable_bonds: | 16 |
| MolWt: | 280.54 | Num_heavy_atoms: | 20 |
| TPSA: | 0.0 | NumAromaticRings: | 0 |
AD53381
Formula: C20H36O3N
Smiles:
CCCCCCCC=CC(C)=CCCC=CC(O)C(O)C([NH])CO| HBA: | 4 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.7 |
| AlogP: | 3.55 | Num_rotatable_bonds: | 14 |
| MolWt: | 338.51 | Num_heavy_atoms: | 24 |
| TPSA: | 84.49 | NumAromaticRings: | 0 |
AD53382
Formula: C11H18O7
Smiles:
O=CC(O)COC(=O)CCCOC(=O)CCCO| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.73 |
| AlogP: | -0.81 | Num_rotatable_bonds: | 10 |
| MolWt: | 262.26 | Num_heavy_atoms: | 18 |
| TPSA: | 110.13 | NumAromaticRings: | 0 |
