Glycoside
GD143181
Name:
PingyangmycinFormula:
C57H89O21N19S2Smiles:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCNCCCCN)cs3)cs2)C(C)O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(=N)O)C2O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=NAglycone:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCNCCCCN)cs3)cs2)C(C)O)C(O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=NSugarmoiety:
N=C(O)OC1C(O)C(CO)OC(OC2C(O)OC(CO)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 40 | RingCount: | 6 |
| HBD: | 28 | FractionCSP3: | 0.63 |
| AlogP: | -2.24 | Num_rotatable_bonds: | 39 |
| MolWt: | 1440.59 | Num_heavy_atoms: | 99 |
| TPSA: | 686.27 | NumAromaticRings: | 4 |
Unique Aglycone
AD57596
Formula: C44H68O10N18S2
Smiles:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCNCCCCN)cs3)cs2)C(C)O)C(O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=N| HBA: | 28 | RingCount: | 4 |
| HBD: | 21 | FractionCSP3: | 0.55 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 32 |
| MolWt: | 1073.28 | Num_heavy_atoms: | 74 |
| TPSA: | 494.89 | NumAromaticRings: | 4 |
