Glycoside
GD130805
Name:
methyl 4'-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(3-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-1-hydroxyethyl)-5'-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylateFormula:
C36H42O20Smiles:
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(O)COC2OC(CO)C(OC(=O)C=Cc3cccc(O)c3)C(O)C2O)C(=O)O1Aglycone:
COC(=O)C1=COC(O)C2C1C=CC21C=C(C(O)CO)C(=O)O1.O=C(O)C=Cc1cccc(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.53 |
| AlogP: | -3.61 | Num_rotatable_bonds: | 12 |
| MolWt: | 794.71 | Num_heavy_atoms: | 56 |
| TPSA: | 307.12 | NumAromaticRings: | 1 |
Unique Aglycone
AD49966
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1cccc(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD52998
Formula: C15H16O8
Smiles:
COC(=O)C1=COC(O)C2C1C=CC21C=C(C(O)CO)C(=O)O1| HBA: | 8 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.47 |
| AlogP: | -1.23 | Num_rotatable_bonds: | 3 |
| MolWt: | 324.29 | Num_heavy_atoms: | 23 |
| TPSA: | 122.52 | NumAromaticRings: | 0 |
