Glycoside
GD120751
Name:
NoneFormula:
C48H54O16N6Smiles:
CNC(=N)NC(OC(=O)C(NCCC=O)C(=O)O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)C(O)(C(O)CCCO)C1(O)COAglycone:
CNC(=N)NCOC(=O)C(NCCC=O)C(=O)O.Cc1cc(C)cc(-c2c3[nH]ccc3cn2O)c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.OCCCCOSugarmoiety:
OCC1(O)C(O)OC(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.35 |
| AlogP: | 1.17 | Num_rotatable_bonds: | 20 |
| MolWt: | 970.99 | Num_heavy_atoms: | 70 |
| TPSA: | 340.61 | NumAromaticRings: | 6 |
Unique Aglycone
AD04556
Formula: C15H10O4
Smiles:
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 1 |
| MolWt: | 254.24 | Num_heavy_atoms: | 19 |
| TPSA: | 70.67 | NumAromaticRings: | 3 |
AD09062
Formula: C4H10O2
Smiles:
OCCCCO| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 3 |
| MolWt: | 90.12 | Num_heavy_atoms: | 6 |
| TPSA: | 40.46 | NumAromaticRings: | 0 |
AD45036
Formula: C14H14ON2
Smiles:
Cc1cc(C)cc(-c2c3[nH]ccc3cn2O)c1| HBA: | 3 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.14 |
| AlogP: | 3.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 226.28 | Num_heavy_atoms: | 17 |
| TPSA: | 40.95 | NumAromaticRings: | 3 |
AD48544
Formula: C9H16O5N4
Smiles:
CNC(=N)NCOC(=O)C(NCCC=O)C(=O)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.56 |
| AlogP: | -2.14 | Num_rotatable_bonds: | 8 |
| MolWt: | 260.25 | Num_heavy_atoms: | 18 |
| TPSA: | 140.61 | NumAromaticRings: | 0 |
