Glycoside
GD127978
Name:
MesembryanthinFormula:
C44H50O25Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(Oc4c(-c5ccc(O)c(OC)c5)oc5cc(O)c(OC)c(O)c5c4=O)OC(CO)C(O)C3O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)ccc1OAglycone:
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O)ccc1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OCC1OC(OC2C(O)COC(OC3C(O)OC(CO)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.45 |
| AlogP: | -1.96 | Num_rotatable_bonds: | 15 |
| MolWt: | 978.86 | Num_heavy_atoms: | 69 |
| TPSA: | 382.34 | NumAromaticRings: | 4 |
Unique Aglycone
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD05337
Formula: C17H14O8
Smiles:
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O)ccc1O| HBA: | 8 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.12 |
| AlogP: | 2.3 | Num_rotatable_bonds: | 3 |
| MolWt: | 346.29 | Num_heavy_atoms: | 25 |
| TPSA: | 129.59 | NumAromaticRings: | 3 |
