Glycoside
GD125231
Name:
4-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-ethyl-5-hydroxy-2-methoxy-7-methyl-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C31H34O10N2Smiles:
CCc1c(OC)cc(OC2OC(CO)C(O)(CCc3ccnc(N)c3)C(O)C2O)c2c1C(=[O+])c1cc(C)cc(O)c1C2=OAglycone:
CCc1c(OC)cc(O)c2c1C(=[OH+])c1cc(C)cc(O)c1C2=O.CCc1ccnc(N)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.39 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 594.62 | Num_heavy_atoms: | 43 |
| TPSA: | 204.72 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD50643
Formula: C18H17O5
Smiles:
CCc1c(OC)cc(O)c2c1C(=[OH+])c1cc(C)cc(O)c1C2=O| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 2 |
| MolWt: | 313.33 | Num_heavy_atoms: | 23 |
| TPSA: | 88.16 | NumAromaticRings: | 2 |
