Glycoside
GD142604
Name:
5,6-Dihydro-KirromycinFormula:
C43H62O12N2Smiles:
CC=CC=CC1OC(O)(C(CC)C(O)=NCC=CC=C(C)C(OC)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(CC)OCSugarmoiety:
CC1(C)OOC(O)(O)C(O)C1O.CO.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.56 |
| AlogP: | 4.38 | Num_rotatable_bonds: | 17 |
| MolWt: | 798.97 | Num_heavy_atoms: | 57 |
| TPSA: | 231.32 | 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 |
AD45642
Formula: C14H25O2N
Smiles:
CCCC(O)=NCC=CC=C(C)C(CC)OC| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.64 |
| AlogP: | 3.67 | Num_rotatable_bonds: | 8 |
| MolWt: | 239.36 | Num_heavy_atoms: | 17 |
| TPSA: | 41.82 | 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 |
