Glycoside
GD120024
Name:
5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-[(3,4,5-trihydroxy-6-{[6-(hydroxymethyl)-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoateFormula:
C58H96O21Smiles:
C=CC(C)(O)CCC=C(C)C(=O)OC1C(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C(C6(C)CCC(C(C)(C)O)O6)CCC45C)C3(C)CO)C(O)C(O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1OAglycone:
C=CC(C)(O)CCC=C(C)C(=O)O.CC(C)(O)C1CCC(C)(C2CCC3(C)C2CCC2C4(C)CCC(O)C(C)(CO)C4CCC23C)O1Sugarmoiety:
OCC1OC(OC2C(O)C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.91 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 18 |
| MolWt: | 1129.39 | Num_heavy_atoms: | 79 |
| TPSA: | 333.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD01642
Formula: C10H16O3
Smiles:
C=CC(C)(O)CCC=C(C)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 1.73 | Num_rotatable_bonds: | 5 |
| MolWt: | 184.23 | Num_heavy_atoms: | 13 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD48171
Formula: C30H52O4
Smiles:
CC(C)(O)C1CCC(C)(C2CCC3(C)C2CCC2C4(C)CCC(O)C(C)(CO)C4CCC23C)O1| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | 5.71 | Num_rotatable_bonds: | 3 |
| MolWt: | 476.74 | Num_heavy_atoms: | 34 |
| TPSA: | 69.92 | NumAromaticRings: | 0 |
