Glycoside
GD123465
Name:
N-Demethyl-7-O-DemethylcelesticetinFormula:
C22H32O9N2SSmiles:
CC(O)C(N=C(O)C1CCCN1)C1OC(SCCOC(=O)c2ccccc2O)C(O)C(O)C1OAglycone:
CC(O)CN=C(O)C1CCCN1.O=C(OCCS)c1ccccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.64 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 9 |
| MolWt: | 500.57 | Num_heavy_atoms: | 34 |
| TPSA: | 181.3 | 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 |
AD49831
Formula: C8H16O2N2
Smiles:
CC(O)CN=C(O)C1CCCN1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.88 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 3 |
| MolWt: | 172.23 | Num_heavy_atoms: | 12 |
| TPSA: | 64.85 | NumAromaticRings: | 0 |
