Glycoside
GD115616
Name:
2-amino-5-hydroxy-5-{3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-[(2-isothiocyanatobut-2-enoyl)oxy]-6-[(propanoyloxy)methyl]oxan-2-yl}-3,6-dioxocyclohex-1-ene-1-carboxylic acidFormula:
C35H48O17N2SSmiles:
CC=C(N=C=S)C(=O)OC1C(COC(=O)CC)OC(C2(O)CC(=O)C(N)=C(C(=O)O)C2=O)C(O)C1OC1CC(OC)C(O)(C(C)OC(=O)C(C)CC)C(C)O1Aglycone:
CC=C(N=C=S)C(=O)O.CCC(=O)OC.CCOC(=O)C(C)CC.NC1=C(C(=O)O)C(=O)C(O)CC1=OSugarmoiety:
COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.69 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 15 |
| MolWt: | 800.83 | Num_heavy_atoms: | 55 |
| TPSA: | 286.33 | NumAromaticRings: | 0 |
Unique Aglycone
AD03771
Formula: C7H14O2
Smiles:
CCOC(=O)C(C)CC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.86 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 3 |
| MolWt: | 130.19 | Num_heavy_atoms: | 9 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD03772
Formula: C7H7O5N
Smiles:
NC1=C(C(=O)O)C(=O)C(O)CC1=O| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | -1.81 | Num_rotatable_bonds: | 1 |
| MolWt: | 185.13 | Num_heavy_atoms: | 13 |
| TPSA: | 117.69 | NumAromaticRings: | 0 |
AD04957
Formula: C4H8O2
Smiles:
CCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.75 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD18211
Formula: C5H5O2NS
Smiles:
CC=C(N=C=S)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 1.08 | Num_rotatable_bonds: | 2 |
| MolWt: | 143.17 | Num_heavy_atoms: | 9 |
| TPSA: | 49.66 | NumAromaticRings: | 0 |
