Glycoside
GD149080
Name:
4-[(4-{[1-(2-aminopiperidin-1-ium-4-yl)cyclopentyl]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:
C32H36O9N2Smiles:
CC1=CC2C(=[O+])c3cccc(OC4OC(CO)C(O)C(O)(CC5(c6ccnc(N)c6)CCCC5)C4O)c3C(=O)C2C(O)=C1Aglycone:
CC1(c2ccnc(N)c2)CCCC1.CC1=CC2C(=[OH+])c3cccc(O)c3C(=O)C2C(O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.47 |
| AlogP: | 2.13 | Num_rotatable_bonds: | 6 |
| MolWt: | 592.65 | Num_heavy_atoms: | 43 |
| TPSA: | 195.49 | NumAromaticRings: | 2 |
Unique Aglycone
AD46913
Formula: C11H16N2
Smiles:
CC1(c2ccnc(N)c2)CCCC1| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | 2.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 176.26 | Num_heavy_atoms: | 13 |
| 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 |
