Glycoside
GD142360
Name:
3-[(6-{[(3,4-dihydroxy-5-{[3-(4-hydroxycyclohexyl)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-4-ylFormula:
C42H48O21Smiles:
CC1OC(OCC2OC(OC3=Cc4c(OC5OC(CO)C(O)C(O)C5O)cc(O)cc4[OH+]C3=C3C=C[C](O)C=C3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)C=Cc1ccc(O)cc1Aglycone:
O=C(O)C=Cc1ccc(O)cc1.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: | 21 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.43 |
| AlogP: | -1.91 | Num_rotatable_bonds: | 11 |
| MolWt: | 888.83 | Num_heavy_atoms: | 63 |
| TPSA: | 337.24 | NumAromaticRings: | 2 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | 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 |
