Glycoside
GD156832
Name:
8-[(4-{[1-(2-aminopyridin-4-yl)cyclopentyl]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:
C39H42O10N2Smiles:
N=c1cc(C2(CC3(O)C(O)C(CO)OC(Oc4cccc5c4C(=O)C4C(O)=CC(Cc6cccc(CO)c6)=CC4C5=O)C3O)CCCC2)cc[nH]1Aglycone:
CC1(c2cc[nH]c(=N)c2)CCCC1.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: | 7 |
| HBD: | 8 | FractionCSP3: | 0.41 |
| AlogP: | 2.67 | Num_rotatable_bonds: | 9 |
| MolWt: | 698.77 | Num_heavy_atoms: | 51 |
| 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 |
AD49092
Formula: C11H16N2
Smiles:
CC1(c2cc[nH]c(=N)c2)CCCC1| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | 2.33 | Num_rotatable_bonds: | 1 |
| MolWt: | 176.26 | Num_heavy_atoms: | 13 |
| TPSA: | 39.64 | NumAromaticRings: | 1 |
