Glycoside
GD122404
Name:
3-{[6-(2-azaniumylethoxy)-5-({16-[(3-ethyl-5-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹â°.0â´,â¸.0¹³,¹â¸]icosa-2(10),3,8,13(18),14,16-hexaen-15-yl}peroxy)-4-hydroxy-3-(3-hydroxypropoxy)oxan-2-yl]methoxy}-3-oxopropanoateFormula:
C43H53O16NSmiles:
CCc1cc(O)cc(Cc2cc3c(cc2OOC2C(OCCN)OC(COC(=O)CC(=O)O)C(OCCCO)C2O)C2Oc4c(cc5c(c4CC(C)C)OCO5)C2CO3)c1Aglycone:
CCc1cc(O)cc(Cc2cc3c(cc2OO)C2Oc4c(cc5c(c4CC(C)C)OCO5)C2CO3)c1.COC(=O)CC(=O)O.OCCCOSugarmoiety:
NCCOOOC(O)C(O)OCCCOOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.53 |
| AlogP: | 3.61 | Num_rotatable_bonds: | 19 |
| MolWt: | 839.89 | Num_heavy_atoms: | 60 |
| TPSA: | 233.38 | NumAromaticRings: | 3 |
Unique Aglycone
AD03058
Formula: C3H8O2
Smiles:
OCCCO| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.64 | Num_rotatable_bonds: | 2 |
| MolWt: | 76.09 | Num_heavy_atoms: | 5 |
| TPSA: | 40.46 | NumAromaticRings: | 0 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD49320
Formula: C29H30O7
Smiles:
CCc1cc(O)cc(Cc2cc3c(cc2OO)C2Oc4c(cc5c(c4CC(C)C)OCO5)C2CO3)c1| HBA: | 7 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 5.93 | Num_rotatable_bonds: | 6 |
| MolWt: | 490.55 | Num_heavy_atoms: | 36 |
| TPSA: | 86.61 | NumAromaticRings: | 3 |
