Glycoside
GD123840
Name:
5-({6-[4-({6-[({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-oxopentanoyl}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:
C82H114O43Smiles:
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)OCC3OC(OCC(Cc4ccc(O)c(OC)c4)C(COC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4O)Cc4ccc(O)c(OC)c4)C(O)C(O)C3O)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.COC(=O)CC(C)(O)CC(=O)OC.COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O.COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 43 | RingCount: | 8 |
| HBD: | 21 | FractionCSP3: | 0.63 |
| AlogP: | -3.49 | Num_rotatable_bonds: | 46 |
| MolWt: | 1787.77 | Num_heavy_atoms: | 125 |
| TPSA: | 674.93 | NumAromaticRings: | 4 |
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 |
AD15282
Formula: C8H14O5
Smiles:
COC(=O)CC(C)(O)CC(=O)OC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 4 |
| MolWt: | 190.19 | Num_heavy_atoms: | 13 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
