Glycoside
GD138551
Name:
(2-{[3-(cyclopent-2-ene-1-carbonyloxy)-6-[(cyclopent-2-ene-1-carbonyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methyl 1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylateFormula:
C32H38O15Smiles:
O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2O)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1Aglycone:
COC(=O)C1C=CCC1.O=C(O)C1C=CCC1.O=C1CCC(O)C(O)(C(=O)OCc2cc(O)ccc2O)C1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.56 |
| AlogP: | -0.54 | Num_rotatable_bonds: | 10 |
| MolWt: | 662.64 | Num_heavy_atoms: | 47 |
| TPSA: | 235.81 | NumAromaticRings: | 1 |
Unique Aglycone
AD45978
Formula: C7H10O2
Smiles:
COC(=O)C1C=CCC1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.57 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 1 |
| MolWt: | 126.15 | Num_heavy_atoms: | 9 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD45979
Formula: C6H8O2
Smiles:
O=C(O)C1C=CCC1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.13 | Num_heavy_atoms: | 8 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD55911
Formula: C14H16O8
Smiles:
O=C1CCC(O)C(O)(C(=O)OCc2cc(O)ccc2O)C1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.43 |
| AlogP: | -1.04 | Num_rotatable_bonds: | 3 |
| MolWt: | 312.27 | Num_heavy_atoms: | 22 |
| TPSA: | 144.52 | NumAromaticRings: | 1 |
