Glycoside
GD139646
Name:
HylocereninFormula:
C30H34O17N2Smiles:
CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2cc3c(cc2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)C2)C(C(=O)O)C3)C(O)C(O)C1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(O)cc3CC2C(=O)O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.47 |
| AlogP: | -1.62 | Num_rotatable_bonds: | 13 |
| MolWt: | 694.6 | Num_heavy_atoms: | 49 |
| TPSA: | 310.71 | NumAromaticRings: | 1 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD11471
Formula: C18H16O8N2
Smiles:
O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(O)cc3CC2C(=O)O)=C1| HBA: | 10 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.22 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 5 |
| MolWt: | 388.33 | Num_heavy_atoms: | 28 |
| TPSA: | 167.96 | NumAromaticRings: | 1 |
