Glycoside
GD114418
Name:
1-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C25H30O13Smiles:
CC1(O)CCC2C(C(=O)O)=COC(OC3OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C3O)C21Aglycone:
CC1(O)CCC2C(C(=O)O)=COC(O)C21.COC(=O)C=Cc1ccc(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.52 |
| AlogP: | -0.42 | Num_rotatable_bonds: | 7 |
| MolWt: | 538.5 | Num_heavy_atoms: | 38 |
| TPSA: | 212.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD10227
Formula: C10H14O5
Smiles:
CC1(O)CCC2C(C(=O)O)=COC(O)C21| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.7 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 1 |
| MolWt: | 214.22 | Num_heavy_atoms: | 15 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
