Glycoside
GD121597
Name:
3-[(6-{[(3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxycyclohexyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-8-ylFormula:
C43H50O22Smiles:
COc1cc(C=CC(=O)OC2C(C)OC(OCC3OC(OC4=Cc5c(OC6OC(CO)C(O)C(O)C6O)cc(O)cc5[OH+]C4=C4C=C[C](O)C=C4)C(O)C(O)C3O)C(O)C2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.44 |
| AlogP: | -1.9 | Num_rotatable_bonds: | 12 |
| MolWt: | 918.85 | Num_heavy_atoms: | 65 |
| TPSA: | 346.47 | NumAromaticRings: | 2 |
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 |
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 |
