Glycoside
GD144805
Name:
4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-oxo-6-[(2-oxo-2-propoxyethyl)amino]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxolan-3-yl benzoateFormula:
C34H32O10N4SSmiles:
CCCOC(=O)CNc1nn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=S)nc1OAglycone:
CCCOC(=O)CNc1n[nH]c(=S)nc1O.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.26 |
| AlogP: | 4.28 | Num_rotatable_bonds: | 13 |
| MolWt: | 688.72 | Num_heavy_atoms: | 49 |
| TPSA: | 177.4 | NumAromaticRings: | 4 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD58163
Formula: C8H12O3N4S
Smiles:
CCCOC(=O)CNc1n[nH]c(=S)nc1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | 0.6 | Num_rotatable_bonds: | 5 |
| MolWt: | 244.28 | Num_heavy_atoms: | 16 |
| TPSA: | 100.13 | NumAromaticRings: | 1 |
