Glycoside
GD015960
Name:
TUNICAMYCINFormula:
C30H47O15N5Smiles:
CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CC(O)[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)C=CCC(C)C)O[C@@H](CO)[C@@H](N)[C@H]1OAglycone:
CC(=O)NC1C(O)OC(CO)C(N)C1O.CC(C)CC=CC(N)=O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC(CC1OC(O)C(O)C(O)C1O)C1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.73 |
| AlogP: | -5.63 | Num_rotatable_bonds: | 12 |
| MolWt: | 717.73 | Num_heavy_atoms: | 50 |
| TPSA: | 317.61 | NumAromaticRings: | 1 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD11541
Formula: C8H16O5N2
Smiles:
CC(=O)NC1C(O)OC(CO)C(N)C1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.88 |
| AlogP: | -3.11 | Num_rotatable_bonds: | 2 |
| MolWt: | 220.22 | Num_heavy_atoms: | 15 |
| TPSA: | 125.04 | NumAromaticRings: | 0 |
AD11542
Formula: C7H13ON
Smiles:
CC(C)CC=CC(N)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.57 |
| AlogP: | 1.07 | Num_rotatable_bonds: | 3 |
| MolWt: | 127.19 | Num_heavy_atoms: | 9 |
| TPSA: | 43.09 | NumAromaticRings: | 0 |
