Glycoside
GD118997
Name:
2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C43H48O24Smiles:
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2OC2OCC(O)(CO)C2O)ccc1OAglycone:
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O)ccc1O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OCC1OC(OCC2OC(O)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.44 |
| AlogP: | -1.97 | Num_rotatable_bonds: | 15 |
| MolWt: | 948.83 | Num_heavy_atoms: | 67 |
| TPSA: | 373.11 | NumAromaticRings: | 4 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD05337
Formula: C17H14O8
Smiles:
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O)ccc1O| HBA: | 8 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.12 |
| AlogP: | 2.3 | Num_rotatable_bonds: | 3 |
| MolWt: | 346.29 | Num_heavy_atoms: | 25 |
| TPSA: | 129.59 | NumAromaticRings: | 3 |
