Glycoside
GD134790
Name:
Rhusemialin CFormula:
C48H54O19Smiles:
COc1cc(C=CC(=O)OCC2OC(Oc3c(OC)cc4c(c3OC)C(c3cc(OC)c(O)c(OC)c3)C(CO)C(CO)C4)C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(OC)c2)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2CO)cc(OC)c1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.38 |
| AlogP: | 3.47 | Num_rotatable_bonds: | 18 |
| MolWt: | 934.94 | Num_heavy_atoms: | 67 |
| TPSA: | 268.05 | NumAromaticRings: | 4 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
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 |
AD01165
Formula: C22H28O8
Smiles:
COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2CO)cc(OC)c1O| HBA: | 8 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.45 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 7 |
| MolWt: | 420.46 | Num_heavy_atoms: | 30 |
| TPSA: | 117.84 | NumAromaticRings: | 2 |
