Glycoside
GD140281
Name:
3-[(4,5-dihydroxy-6-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-4-ylFormula:
C30H34O17Smiles:
COC(=O)CC(=O)OCC1OC(OC2=Cc3c(O)cc(O)cc3[OH+]C2=C2C=C[C](O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1OAglycone:
COC(=O)CC(=O)OC.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.43 |
| AlogP: | -1.63 | Num_rotatable_bonds: | 8 |
| MolWt: | 666.59 | Num_heavy_atoms: | 47 |
| TPSA: | 264.16 | NumAromaticRings: | 1 |
Unique Aglycone
AD21942
Formula: C5H8O4
Smiles:
COC(=O)CC(=O)OC| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.6 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 132.12 | Num_heavy_atoms: | 9 |
| TPSA: | 52.6 | NumAromaticRings: | 0 |
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 |
