Glycoside
GD118197
Name:
4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(6-{[4-({2-[3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl}sulfanyl)butyl]sulfanyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoateFormula:
C62H52O18N6S2Smiles:
O=C(OCC1OC(n2nc(SCCCCSc3nn(C4OC(COC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)c(=O)nc3O)c(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=c1nc(O)c(SCCCCSc2n[nH]c(=O)nc2O)n[nH]1Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 10 |
| HBD: | 2 | FractionCSP3: | 0.23 |
| AlogP: | 7.08 | Num_rotatable_bonds: | 23 |
| MolWt: | 1233.26 | Num_heavy_atoms: | 88 |
| TPSA: | 312.28 | NumAromaticRings: | 8 |
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 |
AD47236
Formula: C10H12O4N6S2
Smiles:
O=c1nc(O)c(SCCCCSc2n[nH]c(=O)nc2O)n[nH]1| HBA: | 10 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.4 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 7 |
| MolWt: | 344.38 | Num_heavy_atoms: | 22 |
| TPSA: | 157.74 | NumAromaticRings: | 2 |
