Glycoside
GD130774
Name:
20-o-demethyl-kirromycinFormula:
C42H60O12N2Smiles:
CC=CC=CC1OC(O)(C(CC)C(O)=NCC=CC=C(C)C(O)C(C)C2OC(C=CC=CC=C(C)C(=O)C3=C(O)CCN=C3O)C(O)C2O)C(O)C(O)C1(C)CAglycone:
C=CC=CC.C=CC=CC=C(C)C(=O)C1=C(O)CCN=C1O.CCCC(O)=NCC=CC=C(C)C(O)CCSugarmoiety:
CC1(C)OOC(O)(O)C(O)C1O.CO.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.55 |
| AlogP: | 3.73 | Num_rotatable_bonds: | 16 |
| MolWt: | 784.94 | Num_heavy_atoms: | 56 |
| TPSA: | 242.32 | NumAromaticRings: | 0 |
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 |
AD51313
Formula: C13H15O3N
Smiles:
C=CC=CC=C(C)C(=O)C1=C(O)CCN=C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.23 |
| AlogP: | 2.42 | Num_rotatable_bonds: | 4 |
| MolWt: | 233.27 | Num_heavy_atoms: | 17 |
| TPSA: | 69.89 | NumAromaticRings: | 0 |
AD52990
Formula: C13H23O2N
Smiles:
CCCC(O)=NCC=CC=C(C)C(O)CC| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.62 |
| AlogP: | 3.02 | Num_rotatable_bonds: | 7 |
| MolWt: | 225.33 | Num_heavy_atoms: | 16 |
| TPSA: | 52.82 | NumAromaticRings: | 0 |
