Glycoside
GD143993
Name:
Vernonioside S3Formula:
C41H68O15Smiles:
CC(C)C(O)(CCC(CO)C1C(O)CC2C3=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(CO)C1C(O)CC2C3=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: | 11 | FractionCSP3: | 0.9 |
| AlogP: | -0.38 | Num_rotatable_bonds: | 13 |
| MolWt: | 800.98 | Num_heavy_atoms: | 56 |
| TPSA: | 259.45 | NumAromaticRings: | 0 |
Unique Aglycone
AD57892
Formula: C29H48O5
Smiles:
CC(C)C(O)(CCC(CO)C1C(O)CC2C3=CCC4CC(O)CCC4(C)C3=CCC21C)C(C)O| HBA: | 5 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.86 |
| AlogP: | 3.97 | Num_rotatable_bonds: | 7 |
| MolWt: | 476.7 | Num_heavy_atoms: | 34 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
