Glycoside
GD147134
Name:
1-[3,4,5-trihydroxy-6-(1,6,7-trihydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioateFormula:
C45H50O18Smiles:
CC(C=CC=C(C)C(=O)OCC1OC(c2ccc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1OAglycone:
COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)O.O=c1c2cc(O)c(O)cc2oc2cccc(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.36 |
| AlogP: | 1.93 | Num_rotatable_bonds: | 13 |
| MolWt: | 878.88 | Num_heavy_atoms: | 63 |
| TPSA: | 303.57 | NumAromaticRings: | 3 |
Unique Aglycone
AD45683
Formula: C21H26O4
Smiles:
COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.24 |
| AlogP: | 4.7 | Num_rotatable_bonds: | 8 |
| MolWt: | 342.44 | Num_heavy_atoms: | 25 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD58931
Formula: C13H8O5
Smiles:
O=c1c2cc(O)c(O)cc2oc2cccc(O)c12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 0 |
| MolWt: | 244.2 | Num_heavy_atoms: | 18 |
| TPSA: | 90.9 | NumAromaticRings: | 3 |
