Glycoside
GD121142
Name:
3-({3-[(4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-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:
C52H56O25Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(OC4=Cc5c(OC6OC(CO)C(O)C(O)C6O)cc(O)cc5[OH+]C4=C4C=C[C](O)C=C4)OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C3O)OCC(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(C=CC(=O)O)cc(OC)c1O.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.37 |
| AlogP: | -0.31 | Num_rotatable_bonds: | 16 |
| MolWt: | 1081.0 | Num_heavy_atoms: | 77 |
| TPSA: | 382.0 | NumAromaticRings: | 3 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | 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 |
