Glycoside
GD120838
Name:
3-[(3,4-dihydroxy-6-{[5-hydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acidFormula:
C36H44O22Smiles:
CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(OC5OC(CO)C(O)C(O)C5O)cc3)CC4=O)OC(COC(=O)CC(=O)O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=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)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.58 |
| AlogP: | -3.67 | Num_rotatable_bonds: | 12 |
| MolWt: | 828.73 | Num_heavy_atoms: | 58 |
| TPSA: | 347.58 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
