Glycoside
GD122740
Name:
3-({6-[2-amino-3-(methylamino)propoxy]-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-oxopropanoic acidFormula:
C45H58O16N2Smiles:
CCc1cc(O)cc(Cc2cc3c(cc2OOC2C(OCC(N)CNC)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.CNCC(N)CO.COC(=O)CC(=O)O.OCCCOSugarmoiety:
OCCCOC(O)C(O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.56 |
| AlogP: | 3.2 | Num_rotatable_bonds: | 21 |
| MolWt: | 882.96 | Num_heavy_atoms: | 63 |
| TPSA: | 245.41 | 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 |
AD46145
Formula: C4H12ON2
Smiles:
CNCC(N)CO| HBA: | 3 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.47 | Num_rotatable_bonds: | 3 |
| MolWt: | 104.15 | Num_heavy_atoms: | 7 |
| TPSA: | 58.28 | 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 |
