Glycoside
GD150246
Name:
Phenelfamycin GFormula:
C65H95O22NSmiles:
COC1CC(OC2C(C)OC(OC3C(C)OC(OCC(C(O)=NCC=CC=C(C)C(OC)C(C)C4CC(O)C(C=CC=CC=CC(=O)O)O4)C4(O)OC(C=CC=CCO)C(C)(C)C(O)C4OC(=O)Cc4ccccc4)CC3OC)CC2OC)OC(C)C1OAglycone:
C=CC=CCO.COC(C(C)=CC=CCN=C(O)CCO)C(C)C1CC(O)C(C=CC=CC=CC(=O)O)O1.O=C(O)Cc1ccccc1Sugarmoiety:
CC1(C)C(O)OC(O)(O)C(O)C1O.COC1CC(OC2C(C)OC(OC3C(C)OC(O)CC3OC)CC2OC)OC(C)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.65 |
| AlogP: | 5.32 | Num_rotatable_bonds: | 29 |
| MolWt: | 1242.46 | Num_heavy_atoms: | 88 |
| TPSA: | 308.1 | NumAromaticRings: | 1 |
Unique Aglycone
AD00909
Formula: C8H8O2
Smiles:
O=C(O)Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD46606
Formula: C24H35O7N
Smiles:
COC(C(C)=CC=CCN=C(O)CCO)C(C)C1CC(O)C(C=CC=CC=CC(=O)O)O1| HBA: | 8 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | 2.75 | Num_rotatable_bonds: | 13 |
| MolWt: | 449.54 | Num_heavy_atoms: | 32 |
| TPSA: | 128.81 | NumAromaticRings: | 0 |
AD60031
Formula: C5H8O
Smiles:
C=CC=CCO| HBA: | 1 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 0.72 | Num_rotatable_bonds: | 2 |
| MolWt: | 84.12 | Num_heavy_atoms: | 6 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
