Glycoside
GD139921
Name:
7-[(5-hydroxy-4-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1-(2-hydroxy-6-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-3a,3b,6,6-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehydeFormula:
C54H90O21Smiles:
CC(C)=CCCC(O)(COC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C=O)CCC(OC4OCC(O)C(OC5CC(CO)C(O)C(O)C5O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC12CAglycone:
CC(C)=CCCC(O)(CO)C1CCC2(C)C1CCC1C3(C=O)CCC(O)C(C)(C)C3CCC12C.OCC1CC(O)C(O)C(O)C1OSugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.94 |
| AlogP: | -0.69 | Num_rotatable_bonds: | 16 |
| MolWt: | 1075.29 | Num_heavy_atoms: | 75 |
| TPSA: | 344.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD07534
Formula: C7H14O5
Smiles:
OCC1CC(O)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | -2.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 178.18 | Num_heavy_atoms: | 12 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
AD11861
Formula: C30H50O4
Smiles:
CC(C)=CCCC(O)(CO)C1CCC2(C)C1CCC1C3(C=O)CCC(O)C(C)(C)C3CCC12C| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 5.68 | Num_rotatable_bonds: | 6 |
| MolWt: | 474.73 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
