Glycoside
GD151307
Name:
3-({6-[2-amino-3-(methylamino)propoxy]-5-({16-[(3-ethyl-5-hydroxyphenyl)methyl]-6-(hydroxymethyl)-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)-3,4-dihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acidFormula:
C43H54O16N2Smiles:
CCc1cc(O)cc(Cc2cc3c(cc2OOC2C(OCC(N)CNC)OC(COC(=O)CC(=O)O)C(O)C2O)C2Oc4c(cc5c(c4CC(C)C)OC(CO)O5)C2CO3)c1Aglycone:
CCc1cc(O)cc(Cc2cc3c(cc2OO)C2Oc4c(cc5c(c4CC(C)C)OC(CO)O5)C2CO3)c1.CNCC(N)CO.COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.53 |
| AlogP: | 2.15 | Num_rotatable_bonds: | 18 |
| MolWt: | 854.9 | Num_heavy_atoms: | 61 |
| TPSA: | 256.41 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD53093
Formula: C30H32O8
Smiles:
CCc1cc(O)cc(Cc2cc3c(cc2OO)C2Oc4c(cc5c(c4CC(C)C)OC(CO)O5)C2CO3)c1| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.4 |
| AlogP: | 5.3 | Num_rotatable_bonds: | 7 |
| MolWt: | 520.58 | Num_heavy_atoms: | 38 |
| TPSA: | 106.84 | NumAromaticRings: | 3 |
