Glycoside
GD001630
Name:
2-({[2-(1,4-dihydroxycyclohexyl)acetyl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoateFormula:
C37H48O18Smiles:
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)C[C@]3(O)CC[C@H](O)CC3)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1OAglycone:
COC(=O)CC1(O)CCC(O)CC1.O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.57 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 13 |
| MolWt: | 780.77 | Num_heavy_atoms: | 55 |
| TPSA: | 291.82 | NumAromaticRings: | 2 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD00128
Formula: C8H10O3
Smiles:
OCCc1ccc(O)c(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 154.16 | Num_heavy_atoms: | 11 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
AD01616
Formula: C9H16O4
Smiles:
COC(=O)CC1(O)CCC(O)CC1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | 0.22 | Num_rotatable_bonds: | 2 |
| MolWt: | 188.22 | Num_heavy_atoms: | 13 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
