Glycoside
GD114590
Name:
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoateFormula:
C45H50O19Smiles:
CC(C=CC=C(C)OC(=O)CC1OC(c2c(O)cc3oc4cc(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:
CC(=O)OC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)O.O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.36 |
| AlogP: | 1.98 | Num_rotatable_bonds: | 13 |
| MolWt: | 894.88 | Num_heavy_atoms: | 64 |
| TPSA: | 323.8 | NumAromaticRings: | 3 |
Unique Aglycone
AD02582
Formula: C13H8O6
Smiles:
O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 1.77 | Num_rotatable_bonds: | 0 |
| MolWt: | 260.2 | Num_heavy_atoms: | 19 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
AD45151
Formula: C21H26O4
Smiles:
CC(=O)OC(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: | 5.05 | Num_rotatable_bonds: | 8 |
| MolWt: | 342.44 | Num_heavy_atoms: | 25 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
