Glycoside
GD158249
Name:
{[(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonic acidFormula:
C23H31O14NS3Smiles:
COc1cc(C=CC(=O)OCC2OC(SC(CCC=CS(C)=O)=NOS(=O)(=O)O)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.CS(=O)C=CCCC(S)=NOS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | 0.31 | Num_rotatable_bonds: | 13 |
| MolWt: | 641.7 | Num_heavy_atoms: | 41 |
| TPSA: | 227.94 | NumAromaticRings: | 1 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD62101
Formula: C6H11O5NS3
Smiles:
CS(=O)C=CCCC(S)=NOS(=O)(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.72 | Num_rotatable_bonds: | 6 |
| MolWt: | 273.36 | Num_heavy_atoms: | 15 |
| TPSA: | 93.03 | NumAromaticRings: | 0 |
