Glycoside
GD006774
Name:
GANEFROMYCINFormula:
C65H95O21NSmiles:
CC=CC=C[C@@H]1O[C@](O)(C(CO[C@@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@H](OC)[C@H](O[C@@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)C(=O)NCC=CC=C(C)C(OC)C(C)[C@@H]2C[C@H](O)[C@H](C=CC=CC=CC(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)CAglycone:
C=CC=CC.COC(C(C)=CC=CCNC(=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: | 22 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.65 |
| AlogP: | 5.5 | Num_rotatable_bonds: | 28 |
| MolWt: | 1226.46 | Num_heavy_atoms: | 87 |
| TPSA: | 284.38 | NumAromaticRings: | 1 |
Unique Aglycone
AD00163
Formula: C5H8
Smiles:
C=CC=CC| HBA: | 0 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.2 |
| AlogP: | 1.75 | Num_rotatable_bonds: | 1 |
| MolWt: | 68.12 | Num_heavy_atoms: | 5 |
| TPSA: | 0.0 | NumAromaticRings: | 0 |
AD00164
Formula: C24H35O7N
Smiles:
COC(C(C)=CC=CCNC(=O)CCO)C(C)C1CC(O)C(C=CC=CC=CC(=O)O)O1| HBA: | 8 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | 1.91 | Num_rotatable_bonds: | 13 |
| MolWt: | 449.54 | Num_heavy_atoms: | 32 |
| TPSA: | 125.32 | NumAromaticRings: | 0 |
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 |
