Glycoside
GD125883
Name:
4-o-deacetyl-warkmycinFormula:
C48H65O22NSmiles:
COC1CC(OC2C=C(C)C(O)C3(O)C(OC(C)=O)C(O)C4=C(C(=O)c5ccc(C6CC(OC7CC(C)(O)C(OC8CCC(O)C(C)O8)C(C)O7)C(O)C(C)O6)c(O)c5C4=O)C23O)OC(C)C1OC(=N)OAglycone:
CC(=O)OC1C(O)C2=C(C(=O)c3ccc(C4CC(O)C(O)C(C)O4)c(O)c3C2=O)C2(O)C(O)C=C(C)C(O)C12O.CC1OC(O)CCC1OSugarmoiety:
CC1OC(O)CC(C)(O)C1O.COC1CC(O)OC(C)C1OC(=N)OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.71 |
| AlogP: | 0.32 | Num_rotatable_bonds: | 10 |
| MolWt: | 1008.03 | Num_heavy_atoms: | 71 |
| TPSA: | 349.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD00171
Formula: C6H12O3
Smiles:
CC1OC(O)CCC1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 0 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
AD46805
Formula: C27H30O13
Smiles:
CC(=O)OC1C(O)C2=C(C(=O)c3ccc(C4CC(O)C(O)C(C)O4)c(O)c3C2=O)C2(O)C(O)C=C(C)C(O)C12O| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.52 |
| AlogP: | -1.91 | Num_rotatable_bonds: | 2 |
| MolWt: | 562.52 | Num_heavy_atoms: | 40 |
| TPSA: | 231.51 | NumAromaticRings: | 1 |
