Glycoside
GD117766
Name:
NoneFormula:
C42H44O15N3Smiles:
C[NH2+]C(O)(CCO)C(C(=O)O)C(=O)OC(O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2CC3=CC=NC3=C2c2cc(C)cc(C)c2)C(O)C1OAglycone:
C[NH2+]C(O)(CCO)C(C(=O)O)C(=O)OCO.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: | 18 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.33 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 14 |
| MolWt: | 830.82 | Num_heavy_atoms: | 60 |
| TPSA: | 275.09 | 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 |
AD46997
Formula: C8H16O7N
Smiles:
C[NH2+]C(O)(CCO)C(C(=O)O)C(=O)OCO| HBA: | 8 | RingCount: | 0 |
| HBD: | 6 | FractionCSP3: | 0.75 |
| AlogP: | -3.56 | Num_rotatable_bonds: | 7 |
| MolWt: | 238.22 | Num_heavy_atoms: | 16 |
| TPSA: | 140.9 | NumAromaticRings: | 0 |
