Glycoside
GD121761
Name:
NoneFormula:
C53H64O14N8Smiles:
CNC(=N)NC1CC2CCC3(C4=CNC(N)C=C4)C(CCO)CCc4c5c(c(O)c1c4C23)C(=O)c1c(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)cc(OC)c(CO)c1C5=OAglycone:
CC(CN1C(=O)C=CC1=O)C1=CCNC(N)=C1.CNC(=N)NC1CC2CCC3(C4=CNC(N)C=C4)C(CCO)CCc4c5c(c(O)c1c4C23)C(=O)c1c(O)cc(OC)c(CO)c1C5=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 10 |
| HBD: | 16 | FractionCSP3: | 0.49 |
| AlogP: | -0.58 | Num_rotatable_bonds: | 14 |
| MolWt: | 1037.14 | Num_heavy_atoms: | 75 |
| TPSA: | 364.83 | NumAromaticRings: | 2 |
Unique Aglycone
AD45449
Formula: C12H15O2N3
Smiles:
CC(CN1C(=O)C=CC1=O)C1=CCNC(N)=C1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | -0.12 | Num_rotatable_bonds: | 3 |
| MolWt: | 233.27 | Num_heavy_atoms: | 17 |
| TPSA: | 75.43 | NumAromaticRings: | 0 |
AD48167
Formula: C35H41O7N5
Smiles:
CNC(=N)NC1CC2CCC3(C4=CNC(N)C=C4)C(CCO)CCc4c5c(c(O)c1c4C23)C(=O)c1c(O)cc(OC)c(CO)c1C5=O| HBA: | 12 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.46 |
| AlogP: | 2.32 | Num_rotatable_bonds: | 6 |
| MolWt: | 643.74 | Num_heavy_atoms: | 47 |
| TPSA: | 210.25 | NumAromaticRings: | 2 |
