Glycoside
GD126966
Name:
ChimarrhosideFormula:
C54H58O29Smiles:
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(Oc5cc(O)c6c(=O)c(OC7OC(COC8OC(C)C(O)C(O)C8O)C(O)C(O)C7O)c(-c7ccc(O)cc7)oc6c5)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)cc(O)c12Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 10 |
| HBD: | 16 | FractionCSP3: | 0.44 |
| AlogP: | -2.09 | Num_rotatable_bonds: | 14 |
| MolWt: | 1171.03 | Num_heavy_atoms: | 83 |
| TPSA: | 467.17 | NumAromaticRings: | 6 |
Unique Aglycone
AD51397
Formula: C30H18O11
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)cc(O)c12| HBA: | 11 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | 5.26 | Num_rotatable_bonds: | 4 |
| MolWt: | 554.46 | Num_heavy_atoms: | 41 |
| TPSA: | 191.03 | NumAromaticRings: | 6 |
