Glycoside
GD136175
Name:
MelitidinFormula:
C33H40O18Smiles:
CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21Sugarmoiety:
CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.55 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 11 |
| MolWt: | 724.67 | Num_heavy_atoms: | 51 |
| TPSA: | 288.66 | NumAromaticRings: | 2 |
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 |
AD03294
Formula: C15H12O5
Smiles:
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.13 |
| AlogP: | 2.51 | Num_rotatable_bonds: | 1 |
| MolWt: | 272.26 | Num_heavy_atoms: | 20 |
| TPSA: | 86.99 | NumAromaticRings: | 2 |
