Glycoside
GD138775
Name:
4-[(4-{[2-(2-aminopiperidin-1-ium-4-yl)spiro[4.4]nonan-2-yl]methyl}-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-7-methyl-9,10-dioxo-1,2,3,4,4a,8a,9,9a,10,10a-decahydroanthracen-1-ylFormula:
C36H42O9N2Smiles:
CC1=CC2C(=[O+])c3cccc(OC4OC(CO)C(O)C(O)(CC5(c6ccnc(N)c6)CCC6(CCCC6)C5)C4O)c3C(=O)C2C(O)=C1Aglycone:
CC1(c2ccnc(N)c2)CCC2(CCCC2)C1.CC1=CC2C(=[OH+])c3cccc(O)c3C(=O)C2C(O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.53 |
| AlogP: | 3.3 | Num_rotatable_bonds: | 6 |
| MolWt: | 646.74 | Num_heavy_atoms: | 47 |
| TPSA: | 195.49 | NumAromaticRings: | 2 |
Unique Aglycone
AD55989
Formula: C15H22N2
Smiles:
CC1(c2ccnc(N)c2)CCC2(CCCC2)C1| HBA: | 2 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | 3.67 | Num_rotatable_bonds: | 1 |
| MolWt: | 230.35 | Num_heavy_atoms: | 17 |
| TPSA: | 38.91 | NumAromaticRings: | 1 |
AD55990
Formula: C15H13O4
Smiles:
CC1=CC2C(=[OH+])c3cccc(O)c3C(=O)C2C(O)=C1| HBA: | 4 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.2 |
| AlogP: | 2.12 | Num_rotatable_bonds: | 0 |
| MolWt: | 257.26 | Num_heavy_atoms: | 19 |
| TPSA: | 78.93 | NumAromaticRings: | 1 |
