Glycoside
GD114430
Name:
2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoateFormula:
C53H62O25Smiles:
C=CC(C)(O)CCC=C(C)C(=O)OC1C(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)C=Cc5ccc(O)c(OC)c5)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)OC(C)C(O)C1OAglycone:
C=CC(C)(O)CCC=C(C)C(=O)O.COC(=O)C=Cc1ccc(O)c(OC)c1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.45 |
| AlogP: | 0.27 | Num_rotatable_bonds: | 19 |
| MolWt: | 1099.05 | Num_heavy_atoms: | 78 |
| TPSA: | 390.18 | NumAromaticRings: | 4 |
Unique Aglycone
AD00022
Formula: C15H10O6
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD01642
Formula: C10H16O3
Smiles:
C=CC(C)(O)CCC=C(C)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 1.73 | Num_rotatable_bonds: | 5 |
| MolWt: | 184.23 | Num_heavy_atoms: | 13 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
