Glycoside
GD146528
Name:
1,2-dihydroxy-5-{3-oxo-3-[(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxycyclohexyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-3-ylidene]oxy}oxan-2-yl)methoxy]prop-1-en-1-yl}cyclohexylFormula:
C36H38O18Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[OH+]C2=C2C=C[C](O)C=C2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.33 |
| AlogP: | -1.06 | Num_rotatable_bonds: | 9 |
| MolWt: | 758.68 | Num_heavy_atoms: | 54 |
| TPSA: | 298.55 | 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 |
AD45378
Formula: C15H13O5
Smiles:
OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1| HBA: | 5 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 0 |
| MolWt: | 273.26 | Num_heavy_atoms: | 20 |
| TPSA: | 93.72 | NumAromaticRings: | 1 |
