Glycoside
GD114225
Name:
Novonestmycin AFormula:
C62H100O24Smiles:
CCC(OC1CC(OC(=O)c2ccc(O)c(O)c2)C(OC)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)CCCC(C)C(O)C(=O)C2(O)OC(CC(OC(C)=O)CC(O)CCCC(O)C3OC3C1C)CC(O)C2OAglycone:
CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)CCCC(C)C(O)C(=O)C2(O)OC(CC(OC(C)=O)CC(O)CCCC(O)C3OC3C1C)CC(O)C2O.O=C(O)c1ccc(O)c(O)c1Sugarmoiety:
COC1C(O)CC(O)OC1COther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.81 |
| AlogP: | 3.01 | Num_rotatable_bonds: | 13 |
| MolWt: | 1229.46 | Num_heavy_atoms: | 86 |
| TPSA: | 388.18 | NumAromaticRings: | 1 |
Unique Aglycone
AD13437
Formula: C7H6O4
Smiles:
O=C(O)c1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 1 |
| MolWt: | 154.12 | Num_heavy_atoms: | 11 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD44914
Formula: C48H84O18
Smiles:
CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)CCCC(C)C(O)C(=O)C2(O)OC(CC(OC(C)=O)CC(O)CCCC(O)C3OC3C1C)CC(O)C2O| HBA: | 18 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.9 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 8 |
| MolWt: | 949.18 | Num_heavy_atoms: | 66 |
| TPSA: | 313.96 | NumAromaticRings: | 0 |
