Glycoside
GD017921
Name:
NoneFormula:
C39H32O8N2SSmiles:
C=CCN1C(=O)C(=Cc2ccccc2)N=C1SC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1Aglycone:
C=CCN1C(=O)C(=Cc2ccccc2)N=C1S.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 6 |
| HBD: | 0 | FractionCSP3: | 0.15 |
| AlogP: | 6.18 | Num_rotatable_bonds: | 11 |
| MolWt: | 688.76 | Num_heavy_atoms: | 50 |
| TPSA: | 120.8 | 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 |
AD03135
Formula: C13H12ON2S
Smiles:
C=CCN1C(=O)C(=Cc2ccccc2)N=C1S| HBA: | 3 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.08 |
| AlogP: | 2.34 | Num_rotatable_bonds: | 3 |
| MolWt: | 244.32 | Num_heavy_atoms: | 17 |
| TPSA: | 32.67 | NumAromaticRings: | 1 |
