Glycoside
GD004765
Name:
11-Hydroxy-Aclacinomycin XFormula:
C42H52O16N2Smiles:
CC[C@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4OC(C)C(=O)C=C4N)C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1cccc(O)c1C3=OAglycone:
CC1OC(O)C(N)=CC1=O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1cccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.57 |
| AlogP: | 1.93 | Num_rotatable_bonds: | 9 |
| MolWt: | 840.88 | Num_heavy_atoms: | 60 |
| TPSA: | 263.3 | NumAromaticRings: | 2 |
Unique Aglycone
AD01112
Formula: C30H35O11N
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1cccc(O)c1C3=O| HBA: | 12 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.5 |
| AlogP: | 1.86 | Num_rotatable_bonds: | 5 |
| MolWt: | 585.61 | Num_heavy_atoms: | 42 |
| TPSA: | 183.29 | NumAromaticRings: | 2 |
AD04119
Formula: C6H9O3N
Smiles:
CC1OC(O)C(N)=CC1=O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | -0.86 | Num_rotatable_bonds: | 0 |
| MolWt: | 143.14 | Num_heavy_atoms: | 10 |
| TPSA: | 72.55 | NumAromaticRings: | 0 |
