Glycoside
GD118887
Name:
NoneFormula:
C44H46O13N3Smiles:
Cc1cc(C)cc(C2=C3N=CC=C3CN2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(COC(=O)C(C(=O)O)C3[NH2+]CCCC3CO)C(O)C2O)c1Aglycone:
COC(=O)C(C(=O)O)C1[NH2+]CCCC1CO.Cc1cc(C)cc(C2=C3N=CC=C3CN2O)c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.36 |
| AlogP: | 2.18 | Num_rotatable_bonds: | 12 |
| MolWt: | 824.86 | Num_heavy_atoms: | 60 |
| TPSA: | 234.63 | NumAromaticRings: | 4 |
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 |
AD45183
Formula: C14H14ON2
Smiles:
Cc1cc(C)cc(C2=C3N=CC=C3CN2O)c1| HBA: | 3 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.21 |
| AlogP: | 2.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 226.28 | Num_heavy_atoms: | 17 |
| TPSA: | 35.83 | NumAromaticRings: | 1 |
AD47575
Formula: C10H18O5N
Smiles:
COC(=O)C(C(=O)O)C1[NH2+]CCCC1CO| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.8 |
| AlogP: | -1.81 | Num_rotatable_bonds: | 4 |
| MolWt: | 232.26 | Num_heavy_atoms: | 16 |
| TPSA: | 100.44 | NumAromaticRings: | 0 |
