Glycoside
GD002085
Name:
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C39H32O14Smiles:
C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1Aglycone:
O=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.15 |
| AlogP: | 4.72 | Num_rotatable_bonds: | 9 |
| MolWt: | 724.67 | Num_heavy_atoms: | 53 |
| TPSA: | 222.65 | NumAromaticRings: | 5 |
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 |
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 |
