Glycoside
GD116843
Name:
Dalmaisione BFormula:
C45H48O23Smiles:
COc1cc(C=CC(=O)OCC2OC(OCC3OC(Oc4cccc5c4oc(=O)c4c(=O)c6ccccc6oc45)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.O=c1oc2c(O)cccc2c2oc3ccccc3c(=O)c12Sugarmoiety:
CC1OC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.44 |
| AlogP: | -1.11 | Num_rotatable_bonds: | 13 |
| MolWt: | 956.86 | Num_heavy_atoms: | 68 |
| TPSA: | 342.63 | NumAromaticRings: | 5 |
Unique Aglycone
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 |
AD46482
Formula: C16H8O5
Smiles:
O=c1oc2c(O)cccc2c2oc3ccccc3c(=O)c12| HBA: | 5 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 2.76 | Num_rotatable_bonds: | 0 |
| MolWt: | 280.24 | Num_heavy_atoms: | 21 |
| TPSA: | 80.65 | NumAromaticRings: | 4 |
