Glycoside
GD110189
Name:
NoneFormula:
C29H29O11N3SSmiles:
CC(=O)OC[C@H]1O[C@@H](n2nc(/C=C/c3ccco3)c(=O)n(-c3ccccc3)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=OAglycone:
COC(C)=O.O=c1c(C=Cc2ccco2)n[nH]c(=S)n1-c1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.34 |
| AlogP: | 2.78 | Num_rotatable_bonds: | 9 |
| MolWt: | 627.63 | Num_heavy_atoms: | 44 |
| TPSA: | 167.39 | NumAromaticRings: | 3 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD44625
Formula: C15H11O2N3S
Smiles:
O=c1c(C=Cc2ccco2)n[nH]c(=S)n1-c1ccccc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 3.05 | Num_rotatable_bonds: | 3 |
| MolWt: | 297.34 | Num_heavy_atoms: | 21 |
| TPSA: | 63.82 | NumAromaticRings: | 3 |
