Glycoside
GD147372
Name:
(5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoateFormula:
C39H49O23NSmiles:
N#CC(OC1OC(COC2OCC(OC3OCC(O)(COC(=O)C=Cc4ccc(OC5OC(CO)C(O)C(O)C5O)c(O)c4)C3O)C(O)C2O)C(O)C(O)C1O)c1cccc(O)c1Aglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.N#CC(O)c1cccc(O)c1Sugarmoiety:
OC1OC(COC2OCC(OC3OCC(O)(O)C3O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.59 |
| AlogP: | -5.15 | Num_rotatable_bonds: | 15 |
| MolWt: | 899.81 | Num_heavy_atoms: | 63 |
| TPSA: | 386.92 | NumAromaticRings: | 2 |
Unique Aglycone
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD52915
Formula: C8H7O2N
Smiles:
N#CC(O)c1cccc(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 0.95 | Num_rotatable_bonds: | 1 |
| MolWt: | 149.15 | Num_heavy_atoms: | 11 |
| TPSA: | 64.25 | NumAromaticRings: | 1 |
