Glycoside
GD120483
Name:
Isorhamnetin 3-(6''-(E)-Sinapoylsophoroside)Formula:
C39H42O21Smiles:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1OSugarmoiety:
OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.38 |
| AlogP: | -0.42 | Num_rotatable_bonds: | 13 |
| MolWt: | 846.74 | Num_heavy_atoms: | 60 |
| TPSA: | 323.42 | NumAromaticRings: | 4 |
Unique Aglycone
AD01682
Formula: C16H12O7
Smiles:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.06 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 316.26 | Num_heavy_atoms: | 23 |
| TPSA: | 120.36 | NumAromaticRings: | 3 |
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 |
