Glycoside
GD149910
Name:
NoneFormula:
C46H52O17N3Smiles:
C[NH2+]C(O)(CCO)C(C(=O)O)C(=O)OC(O)(CO)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2CC3=CC=NC3=C2c2cc(C)cc(CCCCO)c2)C(O)C1OAglycone:
C[NH2+]C(O)(CCO)C(C(=O)O)C(=O)OC(O)CO.Cc1cc(CCCCO)cc(C2=C3N=CC=C3CN2O)c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.39 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 19 |
| MolWt: | 918.93 | Num_heavy_atoms: | 66 |
| TPSA: | 315.55 | 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 |
AD45653
Formula: C17H20O2N2
Smiles:
Cc1cc(CCCCO)cc(C2=C3N=CC=C3CN2O)c1| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.35 |
| AlogP: | 2.69 | Num_rotatable_bonds: | 5 |
| MolWt: | 284.36 | Num_heavy_atoms: | 21 |
| TPSA: | 56.06 | NumAromaticRings: | 1 |
AD46359
Formula: C9H18O8N
Smiles:
C[NH2+]C(O)(CCO)C(C(=O)O)C(=O)OC(O)CO| HBA: | 9 | RingCount: | 0 |
| HBD: | 7 | FractionCSP3: | 0.78 |
| AlogP: | -4.19 | Num_rotatable_bonds: | 8 |
| MolWt: | 268.24 | Num_heavy_atoms: | 18 |
| TPSA: | 161.13 | NumAromaticRings: | 0 |
