Glycoside
GD126262
Name:
4-({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)-5-hydroxy-2-methoxy-7-methyl-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C34H33O12N3Smiles:
COc1cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=[O+])c3ccnc(N)c3)C(O)C2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=OAglycone:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc(N)c1.COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.32 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 9 |
| MolWt: | 675.65 | Num_heavy_atoms: | 49 |
| TPSA: | 242.1 | NumAromaticRings: | 3 |
Unique Aglycone
AD07716
Formula: C16H12O5
Smiles:
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 2.19 | Num_rotatable_bonds: | 1 |
| MolWt: | 284.27 | Num_heavy_atoms: | 21 |
| TPSA: | 83.83 | NumAromaticRings: | 2 |
AD51080
Formula: C12H14O2N3
Smiles:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc(N)c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.67 | Num_rotatable_bonds: | 3 |
| MolWt: | 232.26 | Num_heavy_atoms: | 17 |
| TPSA: | 80.62 | NumAromaticRings: | 1 |
