Glycoside
GD126418
Name:
1-[2-butoxy-3-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-({5-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3a,3b,6,6-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehydeFormula:
C50H82O17Smiles:
CCCCOC1OC(C=C(C)C)CC1(O)C1CCC2(C)C1CCC1C3(C=O)CCC(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC12CAglycone:
CC1(C)C(O)CCC2(C=O)C1CCC1(C)C2CCC2CCCC21C.CCCCOSugarmoiety:
CC(C)=CC1CC(O)(O)C(O)O1.CC1OC(OC2C(O)OCC(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.94 |
| AlogP: | 2.62 | Num_rotatable_bonds: | 13 |
| MolWt: | 955.19 | Num_heavy_atoms: | 67 |
| TPSA: | 252.75 | NumAromaticRings: | 0 |
Unique Aglycone
AD00936
Formula: C4H10O
Smiles:
CCCCO| HBA: | 1 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 0.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 74.12 | Num_heavy_atoms: | 5 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD50832
Formula: C22H36O2
Smiles:
CC1(C)C(O)CCC2(C=O)C1CCC1(C)C2CCC2CCCC21C| HBA: | 2 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.95 |
| AlogP: | 4.99 | Num_rotatable_bonds: | 1 |
| MolWt: | 332.53 | Num_heavy_atoms: | 24 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
