Glycoside
GD115157
Name:
7-methyl-6-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-1-{[3,4,5-trihydroxy-6-({[3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C46H56O25Smiles:
CC1C(OC(=O)C=Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)CC2C(C(=O)O)=COC(OC3OC(COC(=O)C=Cc4ccc(OC5OC(CO)C(O)C(O)C5O)c(O)c4)C(O)C(O)C3O)C21Aglycone:
CC1C(OC(=O)C=Cc2ccc(O)cc2)CC2C(C(=O)O)=COC(O)C21.COC(=O)C=Cc1ccc(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.54 |
| AlogP: | -3.65 | Num_rotatable_bonds: | 16 |
| MolWt: | 1008.93 | Num_heavy_atoms: | 71 |
| TPSA: | 397.27 | NumAromaticRings: | 2 |
Unique Aglycone
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD44174
Formula: C19H20O7
Smiles:
CC1C(OC(=O)C=Cc2ccc(O)cc2)CC2C(C(=O)O)=COC(O)C21| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.37 |
| AlogP: | 1.91 | Num_rotatable_bonds: | 4 |
| MolWt: | 360.36 | Num_heavy_atoms: | 26 |
| TPSA: | 113.29 | NumAromaticRings: | 1 |
