Glycoside
GD132107
Name:
6-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-5-[(6-carboxy-4,5-dihydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acidFormula:
C42H40O25Smiles:
O=C(C=Cc1ccc(O)cc1)OC1C(OC2C(Oc3ccc(-c4cc(=O)c5c(O)cc(OC6OC(C(=O)O)C(O)C(O)C6O)cc5o4)cc3)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.O=C(O)C1OC(OC2C(O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.36 |
| AlogP: | -2.41 | Num_rotatable_bonds: | 13 |
| MolWt: | 944.76 | Num_heavy_atoms: | 67 |
| TPSA: | 405.86 | 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 |
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 |
