Glycoside
GD115625
Name:
Vernonioside S1Formula:
C41H66O15Smiles:
CC(C)C(O)(CCC(C(=O)O)C1CCC2C3=CCC4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3=CCC21C)C(C)OC1OC(CO)C(O)C(O)C1OAglycone:
CC(C)C(O)(CCC(C(=O)O)C1CCC2C3=CCC4CC(O)CCC4(C)C3=CCC21C)C(C)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.88 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 13 |
| MolWt: | 798.96 | Num_heavy_atoms: | 56 |
| TPSA: | 256.29 | NumAromaticRings: | 0 |
Unique Aglycone
AD45774
Formula: C29H46O5
Smiles:
CC(C)C(O)(CCC(C(=O)O)C1CCC2C3=CCC4CC(O)CCC4(C)C3=CCC21C)C(C)O| HBA: | 5 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.83 |
| AlogP: | 5.1 | Num_rotatable_bonds: | 7 |
| MolWt: | 474.68 | Num_heavy_atoms: | 34 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
