Glycoside
GD118165
Name:
5-[(6-{4-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C44H62O24Smiles:
COc1cc(CC(COC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)Cc2ccc(O)c(OC)c2)ccc1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.COC(=O)CC(C)(O)CC(=O)O.COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.64 |
| AlogP: | -1.9 | Num_rotatable_bonds: | 25 |
| MolWt: | 974.96 | Num_heavy_atoms: | 68 |
| TPSA: | 384.88 | 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 |
AD11289
Formula: C20H26O6
Smiles:
COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.4 |
| AlogP: | 2.12 | Num_rotatable_bonds: | 9 |
| MolWt: | 362.42 | Num_heavy_atoms: | 26 |
| TPSA: | 99.38 | NumAromaticRings: | 2 |
