Glycoside
GD132340
Name:
5-{6-[(acetyloxy)methyl]-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]oxan-2-yl}-2-amino-5-hydroxy-6-oxocyclohexa-1,3-diene-1-carboxylic acidFormula:
C34H46O16N2SSmiles:
CC=C(N=C=S)C(=O)OC1C(COC(C)=O)OC(C2(O)C=CC(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.CCOC(=O)C(C)CC.COC(C)=O.NC1=C(C(=O)O)C(=O)C(O)C=C1Sugarmoiety:
COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1(O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.65 |
| AlogP: | 0.01 | Num_rotatable_bonds: | 14 |
| MolWt: | 770.81 | Num_heavy_atoms: | 53 |
| TPSA: | 269.26 | 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 |
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 |
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 |
AD53581
Formula: C7H7O4N
Smiles:
NC1=C(C(=O)O)C(=O)C(O)C=C1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | -1.22 | Num_rotatable_bonds: | 1 |
| MolWt: | 169.14 | Num_heavy_atoms: | 12 |
| TPSA: | 100.62 | NumAromaticRings: | 0 |
