Glycoside
GD148232
Name:
8-[(4-{[2-(2-aminopyridin-4-yl)spiro[4.4]nonan-2-yl]methyl}-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-3-{[3-(hydroxymethyl)phenyl]methyl}-4a,9,9a,10-tetrahydroanthracene-9,10-dioneFormula:
C43H48O10N2Smiles:
N=c1cc(C2(CC3(O)C(O)C(CO)OC(Oc4cccc5c4C(=O)C4C(O)=CC(Cc6cccc(CO)c6)=CC4C5=O)C3O)CCC3(CCCC3)C2)cc[nH]1Aglycone:
CC1(c2cc[nH]c(=N)c2)CCC2(CCCC2)C1.O=C1c2cccc(O)c2C(=O)C2C(O)=CC(Cc3cccc(CO)c3)=CC12Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.47 |
| AlogP: | 3.84 | Num_rotatable_bonds: | 9 |
| MolWt: | 752.86 | Num_heavy_atoms: | 55 |
| TPSA: | 213.62 | NumAromaticRings: | 3 |
Unique Aglycone
AD46377
Formula: C22H18O5
Smiles:
O=C1c2cccc(O)c2C(=O)C2C(O)=CC(Cc3cccc(CO)c3)=CC12| HBA: | 5 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.18 |
| AlogP: | 3.12 | Num_rotatable_bonds: | 3 |
| MolWt: | 362.38 | Num_heavy_atoms: | 27 |
| TPSA: | 94.83 | NumAromaticRings: | 2 |
AD49196
Formula: C15H22N2
Smiles:
CC1(c2cc[nH]c(=N)c2)CCC2(CCCC2)C1| HBA: | 2 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | 3.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 230.35 | Num_heavy_atoms: | 17 |
| TPSA: | 39.64 | NumAromaticRings: | 1 |
