Glycoside
GD123998
Name:
[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydro-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C39H44O19Smiles:
COC1=Cc2oc(-c3ccc(O)cc3)cc(=O)c2C(O)C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)C=Cc2cc(OC)c(O)c(OC)c2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COC1=Cc2oc(-c3ccc(O)cc3)cc(=O)c2C(O)C1Sugarmoiety:
OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.44 |
| AlogP: | -0.68 | Num_rotatable_bonds: | 12 |
| MolWt: | 816.76 | Num_heavy_atoms: | 58 |
| TPSA: | 293.96 | NumAromaticRings: | 3 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD50066
Formula: C16H14O5
Smiles:
COC1=Cc2oc(-c3ccc(O)cc3)cc(=O)c2C(O)C1| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.19 |
| AlogP: | 2.44 | Num_rotatable_bonds: | 2 |
| MolWt: | 286.28 | Num_heavy_atoms: | 21 |
| TPSA: | 79.9 | NumAromaticRings: | 2 |
