Glycoside
GD118247
Name:
Beta-IsorhodomycinoneFormula:
C40H51O16NSmiles:
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1c(O)ccc(O)c1C3=OAglycone:
CC1OC(O)CCC1=O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1c(O)ccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.62 |
| AlogP: | 2.35 | Num_rotatable_bonds: | 8 |
| MolWt: | 801.84 | Num_heavy_atoms: | 57 |
| TPSA: | 251.44 | NumAromaticRings: | 2 |
Unique Aglycone
AD00014
Formula: C6H10O3
Smiles:
CC1OC(O)CCC1=O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 0 |
| MolWt: | 130.14 | Num_heavy_atoms: | 9 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD47260
Formula: C28H33O11N
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1c(O)ccc(O)c1C3=O| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.5 |
| AlogP: | 1.35 | Num_rotatable_bonds: | 4 |
| MolWt: | 559.57 | Num_heavy_atoms: | 40 |
| TPSA: | 197.45 | NumAromaticRings: | 2 |
