Glycoside
GD015413
Name:
NoneFormula:
C27H32O11N3S2BrSmiles:
CC(=O)OCC1OC(SC2=NC(=Cc3ccc(Br)s3)C(=O)N2CN2CCOCC2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.O=C1C(=Cc2ccc(Br)s2)N=C(S)N1CN1CCOCC1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.56 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 9 |
| MolWt: | 718.6 | Num_heavy_atoms: | 44 |
| TPSA: | 159.57 | NumAromaticRings: | 1 |
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 |
AD11202
Formula: C13H14O2N3S2Br
Smiles:
O=C1C(=Cc2ccc(Br)s2)N=C(S)N1CN1CCOCC1| HBA: | 5 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.38 |
| AlogP: | 2.27 | Num_rotatable_bonds: | 3 |
| MolWt: | 388.31 | Num_heavy_atoms: | 21 |
| TPSA: | 45.14 | NumAromaticRings: | 1 |
