Glycoside
GD124919
Name:
Geldanamycin CFormula:
C46H68O21N4SSmiles:
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(=N)O)C(OC)C=CC=C(C)C(=O)NC(=C(SCC(N=C(C)O)C(O)=NC3C(OC4C(O)C(O)C(O)C(O)C4O)OC(CO)C(O)C3O)C1=O)C2=OAglycone:
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(=N)O)C(OC)C=CC=C(C)C(=O)NC(=C(SCC(N=C(C)O)C(=N)O)C1=O)C2=O.OC1C(O)C(O)C(O)C(O)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.65 |
| AlogP: | -1.8 | Num_rotatable_bonds: | 13 |
| MolWt: | 1045.12 | Num_heavy_atoms: | 72 |
| TPSA: | 409.95 | NumAromaticRings: | 0 |
Unique Aglycone
AD00421
Formula: C6H12O6
Smiles:
OC1C(O)C(O)C(O)C(O)C1O| HBA: | 6 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 1.0 |
| AlogP: | -3.83 | Num_rotatable_bonds: | 0 |
| MolWt: | 180.16 | Num_heavy_atoms: | 12 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
AD50501
Formula: C34H48O11N4S
Smiles:
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(=N)O)C(OC)C=CC=C(C)C(=O)NC(=C(SCC(N=C(C)O)C(=N)O)C1=O)C2=O| HBA: | 15 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.53 |
| AlogP: | 3.76 | Num_rotatable_bonds: | 9 |
| MolWt: | 720.84 | Num_heavy_atoms: | 50 |
| TPSA: | 241.14 | NumAromaticRings: | 0 |
