Glycoside
GD121952
Name:
5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5-({2-[(sulfanylmethylidene)amino]but-2-enoyl}oxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acidFormula:
C27H36O15N2SSmiles:
CC=C(N=CS)C(=O)OC1C(COC(C)=O)OC(C2(O)CC(=O)C(N)=C(C(=O)O)C2=O)C(O)C1OC1CC(OC)C(O)C(C)O1Aglycone:
CC=C(N=CS)C(=O)O.COC(C)=O.NC1=C(C(=O)O)C(=O)C(O)CC1=OSugarmoiety:
COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.63 |
| AlogP: | -2.08 | Num_rotatable_bonds: | 10 |
| MolWt: | 660.65 | Num_heavy_atoms: | 45 |
| TPSA: | 260.03 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| 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 |
AD49116
Formula: C5H7O2NS
Smiles:
CC=C(N=CS)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 2 |
| MolWt: | 145.18 | Num_heavy_atoms: | 9 |
| TPSA: | 49.66 | NumAromaticRings: | 0 |
