Glycoside
GD135966
Name:
4-({4-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-7-{[3-(hydroxymethyl)cyclohexyl]methyl}-9,10-dioxo-1,2,3,4,4a,8a,9,9a,10,10a-decahydroanthracen-1-ylFormula:
C35H36O10N2Smiles:
Nc1cc(CCC2(O)C(O)C(CO)OC(Oc3cccc4c3C(=O)C3C(O)=CC(Cc5cccc(CO)c5)=CC3C4=[O+])C2O)ccn1Aglycone:
CCc1ccnc(N)c1.O=C1c2c(O)cccc2C(=[OH+])C2C=C(Cc3cccc(CO)c3)C=C(O)C12Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.34 |
| AlogP: | 1.57 | Num_rotatable_bonds: | 9 |
| MolWt: | 644.68 | Num_heavy_atoms: | 47 |
| TPSA: | 215.72 | NumAromaticRings: | 3 |
Unique Aglycone
AD46914
Formula: C22H19O5
Smiles:
O=C1c2c(O)cccc2C(=[OH+])C2C=C(Cc3cccc(CO)c3)C=C(O)C12| HBA: | 5 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.18 |
| AlogP: | 2.83 | Num_rotatable_bonds: | 3 |
| MolWt: | 363.39 | Num_heavy_atoms: | 27 |
| TPSA: | 99.16 | NumAromaticRings: | 2 |
AD47364
Formula: C7H10N2
Smiles:
CCc1ccnc(N)c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 1.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 38.91 | NumAromaticRings: | 1 |
