Glycoside
GD128440
Name:
3,4,5-trihydroxy-6-{[12-(2-hydroxyethyl)-3-(3-hydroxyphenyl)-14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl]oxy}oxane-2-carboxylic acidFormula:
C31H32O13Smiles:
COc1cc(CCO)c2c(c1OC)OC1c3c(cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3-c3cccc(O)c3)OCC21Aglycone:
COc1cc(CCO)c2c(c1OC)OC1c3c(cc(O)cc3-c3cccc(O)c3)OCC21Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.39 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 8 |
| MolWt: | 612.58 | Num_heavy_atoms: | 44 |
| TPSA: | 193.83 | NumAromaticRings: | 3 |
Unique Aglycone
AD52023
Formula: C25H24O7
Smiles:
COc1cc(CCO)c2c(c1OC)OC1c3c(cc(O)cc3-c3cccc(O)c3)OCC21| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.28 |
| AlogP: | 3.93 | Num_rotatable_bonds: | 5 |
| MolWt: | 436.46 | Num_heavy_atoms: | 32 |
| TPSA: | 97.61 | NumAromaticRings: | 3 |
