Glycoside
GD117066
Name:
{6-[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)propanoateFormula:
C42H48O22Smiles:
COc1cc(CCC(=O)OCC2OC(c3c(O)cc4oc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)cc(=O)c4c3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)ccc1OAglycone:
COC(=O)CCc1ccc(O)c(OC)c1.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.48 |
| AlogP: | -2.07 | Num_rotatable_bonds: | 13 |
| MolWt: | 904.82 | Num_heavy_atoms: | 64 |
| TPSA: | 354.65 | NumAromaticRings: | 4 |
Unique Aglycone
AD00529
Formula: C15H10O5
Smiles:
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 270.24 | Num_heavy_atoms: | 20 |
| TPSA: | 90.9 | NumAromaticRings: | 3 |
AD46613
Formula: C11H14O4
Smiles:
COC(=O)CCc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.36 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 210.23 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
