Glycoside
GD146249
Name:
1-[(5-{[5-({5-[(4,5-dihydroxy-6-{[5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-2,5-dihydrofuran-2-yl}oxy)-2,5-dihydrofuran-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4a,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carbaldehydeFormula:
C39H52O22Smiles:
CC1(O)CCC2(O)C(C=O)=COC(OC3OC(CO)C(OC4C=CC(OC5C=CC(OC6C(CO)OC(OC7OC=CC8C(O)C=C(CO)C78)C(O)C6O)O5)O4)C(O)C3O)C12Aglycone:
CC1(O)CCC2(O)C(C=O)=COC(O)C12.OC1C=CC(OC2C=CC(O)O2)O1.OCC1=CC(O)C2C=COC(O)C12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.72 |
| AlogP: | -4.11 | Num_rotatable_bonds: | 14 |
| MolWt: | 872.82 | Num_heavy_atoms: | 61 |
| TPSA: | 320.9 | NumAromaticRings: | 0 |
Unique Aglycone
AD06320
Formula: C9H12O4
Smiles:
OCC1=CC(O)C2C=COC(O)C12| HBA: | 4 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.56 |
| AlogP: | -0.63 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.19 | Num_heavy_atoms: | 13 |
| TPSA: | 69.92 | NumAromaticRings: | 0 |
AD50636
Formula: C10H14O5
Smiles:
CC1(O)CCC2(O)C(C=O)=COC(O)C12| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.7 |
| AlogP: | -0.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 214.22 | Num_heavy_atoms: | 15 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
AD58656
Formula: C8H10O5
Smiles:
OC1C=CC(OC2C=CC(O)O2)O1| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.54 | Num_rotatable_bonds: | 2 |
| MolWt: | 186.16 | Num_heavy_atoms: | 13 |
| TPSA: | 68.15 | NumAromaticRings: | 0 |
