Glycoside
GD125049
Name:
{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoateFormula:
C40H44O21Smiles:
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(OC2OC(COC(=O)c3ccccc3)C(O)C(O)C2O)C(O)C1OAglycone:
COC(=O)c1ccccc1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.45 |
| AlogP: | -2.05 | Num_rotatable_bonds: | 11 |
| MolWt: | 860.77 | Num_heavy_atoms: | 61 |
| TPSA: | 334.42 | NumAromaticRings: | 4 |
Unique Aglycone
AD00022
Formula: C15H10O6
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
