Glycoside
GD039489
Name:
kirromycinFormula:
C43H60O12N2Smiles:
CC=CC=C[C@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@@H](OC)[C@H](C)[C@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)cc[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)CAglycone:
C=CC=CC.C=CC=CC=C(C)C(=O)c1c(O)cc[nH]c1=O.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: | 0.51 |
| AlogP: | 3.07 | Num_rotatable_bonds: | 17 |
| MolWt: | 796.96 | Num_heavy_atoms: | 57 |
| TPSA: | 228.1 | 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 |
AD06048
Formula: C14H25O2N
Smiles:
CCCC(=O)NCC=CC=C(C)C(CC)OC| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.64 |
| AlogP: | 2.83 | Num_rotatable_bonds: | 8 |
| MolWt: | 239.36 | Num_heavy_atoms: | 17 |
| TPSA: | 38.33 | NumAromaticRings: | 0 |
AD13292
Formula: C13H13O3N
Smiles:
C=CC=CC=C(C)C(=O)c1c(O)cc[nH]c1=O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.08 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 4 |
| MolWt: | 231.25 | Num_heavy_atoms: | 17 |
| TPSA: | 70.16 | NumAromaticRings: | 1 |
