Glycoside
GD149512
Name:
1-({5-[2-(2-aminopiperidin-1-ium-4-yl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-4-(hydroxymethyl)-7-({[iminiumyl(methylamino)methyl]amino}methyl)-3-methoxy-9,10-dioxo-6-(3-oxopropyl)-tetradecahydroanthracen-1-ylFormula:
C40H45O14N6Smiles:
CNC(=N)NCc1c(CCC=[O+])cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)c4ccnc([NH3+])c4)C(O)C3O)cc(OC)c(CO)c1C2=OAglycone:
CC(CN1C(=O)C=CC1=O)c1ccnc([NH3+])c1.CNC(=N)NCc1c(CCC=[OH+])cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.38 |
| AlogP: | -2.04 | Num_rotatable_bonds: | 15 |
| MolWt: | 833.83 | Num_heavy_atoms: | 60 |
| TPSA: | 328.93 | NumAromaticRings: | 3 |
Unique Aglycone
AD49391
Formula: C22H24O7N3
Smiles:
CNC(=N)NCc1c(CCC=[OH+])cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=O| HBA: | 10 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.27 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 7 |
| MolWt: | 442.45 | Num_heavy_atoms: | 32 |
| TPSA: | 173.37 | NumAromaticRings: | 2 |
AD50276
Formula: C12H14O2N3
Smiles:
CC(CN1C(=O)C=CC1=O)c1ccnc([NH3+])c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 3 |
| MolWt: | 232.26 | Num_heavy_atoms: | 17 |
| TPSA: | 77.91 | NumAromaticRings: | 1 |
