Glycoside
GD147788
Name:
3-({6-[2-amino-3-(methylazaniumyl)propoxy]-3,4-dihydroxy-5-({16-[(3-hydroxyphenyl)methyl]-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)oxan-2-yl}methoxy)-3-oxopropanoateFormula:
C36H40O15N2Smiles:
CNCC(N)COC1OC(COC(=O)CC(=O)O)C(O)C(O)C1OOc1cc2c(cc1Cc1cccc(O)c1)OCC1c3cc4c(cc3OC21)OCO4Aglycone:
CNCC(N)CO.COC(=O)CC(=O)O.OOc1cc2c(cc1Cc1cccc(O)c1)OCC1c3cc4c(cc3OC21)OCO4Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.44 |
| AlogP: | 1.03 | Num_rotatable_bonds: | 14 |
| MolWt: | 740.72 | Num_heavy_atoms: | 53 |
| TPSA: | 236.18 | 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 |
AD47996
Formula: C23H18O7
Smiles:
OOc1cc2c(cc1Cc1cccc(O)c1)OCC1c3cc4c(cc3OC21)OCO4| HBA: | 7 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 4.17 | Num_rotatable_bonds: | 3 |
| MolWt: | 406.39 | Num_heavy_atoms: | 30 |
| TPSA: | 86.61 | NumAromaticRings: | 3 |
