Glycoside
GD117592
Name:
[2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,17-dien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acidFormula:
C42H72O17SSmiles:
C=C(CC(C)=CC(O)CC(C)CC1CCC=CCCCC(O)CCCCC(O)C(O)C=CC(=O)O1)CC(O)C(O)CC1OC(CC(O)CCO)C(OS(=O)(=O)O)C(O)C1OAglycone:
C=C(CC(C)=CC(O)CC(C)CC1CCC=CCCCC(O)CCCCC(O)C(O)C=CC(=O)O1)CC(O)C(C)O.CC(O)CCO.O=S(=O)(O)OSugarmoiety:
OC(O)C(O)O.OCCC(O)OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 2 |
| HBD: | 11 | FractionCSP3: | 0.79 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 18 |
| MolWt: | 881.09 | Num_heavy_atoms: | 60 |
| TPSA: | 301.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD03092
Formula: C4H10O2
Smiles:
CC(O)CCO| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 2 |
| MolWt: | 90.12 | Num_heavy_atoms: | 6 |
| TPSA: | 40.46 | NumAromaticRings: | 0 |
AD46905
Formula: C33H56O8
Smiles:
C=C(CC(C)=CC(O)CC(C)CC1CCC=CCCCC(O)CCCCC(O)C(O)C=CC(=O)O1)CC(O)C(C)O| HBA: | 8 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.73 |
| AlogP: | 4.42 | Num_rotatable_bonds: | 10 |
| MolWt: | 580.8 | Num_heavy_atoms: | 41 |
| TPSA: | 147.68 | NumAromaticRings: | 0 |
