Glycoside
GD128981
Name:
N-DemethylcelesticetinFormula:
C23H34O9N2SSmiles:
COC(C)C(N=C(O)C1CCCN1)C1OC(SCCOC(=O)c2ccccc2O)C(O)C(O)C1OAglycone:
COC(C)CN=C(O)C1CCCN1.O=C(OCCS)c1ccccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.65 |
| AlogP: | 0.2 | Num_rotatable_bonds: | 10 |
| MolWt: | 514.6 | Num_heavy_atoms: | 35 |
| TPSA: | 170.3 | NumAromaticRings: | 1 |
Unique Aglycone
AD44163
Formula: C9H10O3S
Smiles:
O=C(OCCS)c1ccccc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.48 | Num_rotatable_bonds: | 3 |
| MolWt: | 198.24 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD52245
Formula: C9H18O2N2
Smiles:
COC(C)CN=C(O)C1CCCN1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 4 |
| MolWt: | 186.25 | Num_heavy_atoms: | 13 |
| TPSA: | 53.85 | NumAromaticRings: | 0 |
