Glycoside
GD131756
Name:
1-[(4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-7-methyl-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C47H54O23Smiles:
COC1=C(O)C(OC)CC(C=CC(=O)OC2C(OC3OC=C(C(=O)O)C4CC(OC(=O)c5cccc(OC(=O)c6cccc(OC7OC(CO)C(O)C(O)C7O)c6)c5)C(C)C34)OC(CO)C(O)C2O)=C1Aglycone:
CC1C(OC(=O)c2cccc(OC(=O)c3cccc(O)c3)c2)CC2C(C(=O)O)=COC(O)C21.COC1=C(O)C(OC)CC(C=CC(=O)O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.49 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 16 |
| MolWt: | 986.93 | Num_heavy_atoms: | 70 |
| TPSA: | 342.65 | NumAromaticRings: | 2 |
Unique Aglycone
AD46877
Formula: C11H14O5
Smiles:
COC1=C(O)C(OC)CC(C=CC(=O)O)=C1| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 4 |
| MolWt: | 226.23 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
AD53365
Formula: C24H22O9
Smiles:
CC1C(OC(=O)c2cccc(OC(=O)c3cccc(O)c3)c2)CC2C(C(=O)O)=COC(O)C21| HBA: | 9 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.29 |
| AlogP: | 2.73 | Num_rotatable_bonds: | 5 |
| MolWt: | 454.43 | Num_heavy_atoms: | 33 |
| TPSA: | 139.59 | NumAromaticRings: | 2 |
