Glycoside
GD017164
Name:
NoneFormula:
C44H49O22N3S2Smiles:
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3OC1CC(NC(=O)OCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSC4OC(CO)C(O)C(O)C4O)[C@H]3SC2)C(O)C(C)O1Aglycone:
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS)C3SC2)C(O)C(C)O1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.52 |
| AlogP: | -2.96 | Num_rotatable_bonds: | 14 |
| MolWt: | 1036.01 | Num_heavy_atoms: | 71 |
| TPSA: | 395.24 | NumAromaticRings: | 2 |
Unique Aglycone
AD12283
Formula: C38H39O17N3S2
Smiles:
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS)C3SC2)C(O)C(C)O1| HBA: | 20 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.45 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 11 |
| MolWt: | 873.87 | Num_heavy_atoms: | 60 |
| TPSA: | 305.09 | NumAromaticRings: | 2 |
