Glycoside
GD114382
Name:
2-[(benzoyloxy)methyl]-6-({3-[(3-{4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoyl)oxy]-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl}oxy)-4,5-dihydroxyoxan-3-yl benzoateFormula:
C48H58O25Smiles:
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(O)C2O)ccc1OC1OC(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OAglycone:
COC(=O)c1ccccc1.COc1cc(C=CC(=O)O)ccc1O.O=C(O)c1ccccc1Sugarmoiety:
CC1OC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.OCC1OC(CO)(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.52 |
| AlogP: | -3.36 | Num_rotatable_bonds: | 18 |
| MolWt: | 1034.97 | Num_heavy_atoms: | 73 |
| TPSA: | 375.27 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
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 |
