Glycoside
GD118910
Name:
Trioxacarcin BFormula:
C42H54O21Smiles:
COc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(C(OC)OC)OC1C(OC1CC(O)C(O)(C(C)=O)C(C)O1)(O4)C3(O)CO)C(=O)C(O)CC2OC1CC(C)(O)C(OC(C)=O)C(C)O1Aglycone:
COc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(C(OC)OC)OC1C(O)(O4)C3(O)CO)C(=O)C(O)CC2OSugarmoiety:
CC(=O)C1(O)C(O)CC(O)OC1C.CC(=O)OC1C(C)OC(O)CC1(C)OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.69 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 11 |
| MolWt: | 894.87 | Num_heavy_atoms: | 63 |
| TPSA: | 294.35 | NumAromaticRings: | 2 |
Unique Aglycone
AD47584
Formula: C25H28O13
Smiles:
COc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(C(OC)OC)OC1C(O)(O4)C3(O)CO)C(=O)C(O)CC2O| HBA: | 13 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.56 |
| AlogP: | -0.57 | Num_rotatable_bonds: | 5 |
| MolWt: | 536.49 | Num_heavy_atoms: | 38 |
| TPSA: | 193.83 | NumAromaticRings: | 2 |
