Glycoside
GD126516
Name:
20-amino-15-[(6-cyclopentyl-3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxyoxan-2-yl)oxy]-14-({4-formyl-4b-hydroxy-6-[(methylamino)methyl]-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl}methyl)-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxopentacyclo[23.3.1.1â¸,¹².0â´,â¹.0¹¹,¹â¶]triaconta-1(28),2,4(9),5,7,11(16),12,14,25(29),26-decaen-18-yn-5-yl acetateFormula:
C64H75O15N5Smiles:
CNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C7CCCC7)C(O)C(O)(O)C4OCCNC(=N)N)CC#CC(N)CCC(O)Cc4cccc(c4)C=Cc4c(OC(C)=O)cc(CO)c(c4C6=O)C5=O)c(C=O)c3C2(O)C1Aglycone:
C1CCCC1.CNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4O)C(=O)c4c(CO)cc(OC(C)=O)c(c4C6=O)C=Cc4cccc(c4)CC(O)CCC(N)C#CC5)c(C=O)c3C2(O)C1.N=C(N)NCCOSugarmoiety:
OC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 10 |
| HBD: | 14 | FractionCSP3: | 0.48 |
| AlogP: | 3.7 | Num_rotatable_bonds: | 14 |
| MolWt: | 1154.32 | Num_heavy_atoms: | 84 |
| TPSA: | 346.76 | NumAromaticRings: | 4 |
Unique Aglycone
AD44928
Formula: C3H9ON3
Smiles:
N=C(N)NCCO| HBA: | 4 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.67 |
| AlogP: | -1.54 | Num_rotatable_bonds: | 2 |
| MolWt: | 103.12 | Num_heavy_atoms: | 7 |
| TPSA: | 82.13 | NumAromaticRings: | 0 |
AD45286
Formula: C5H10
Smiles:
C1CCCC1| HBA: | 0 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 0 |
| MolWt: | 70.14 | Num_heavy_atoms: | 5 |
| TPSA: | 0.0 | NumAromaticRings: | 0 |
AD51199
Formula: C51H52O10N2
Smiles:
CNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4O)C(=O)c4c(CO)cc(OC(C)=O)c(c4C6=O)C=Cc4cccc(c4)CC(O)CCC(N)C#CC5)c(C=O)c3C2(O)C1| HBA: | 12 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.37 |
| AlogP: | 5.2 | Num_rotatable_bonds: | 7 |
| MolWt: | 852.98 | Num_heavy_atoms: | 63 |
| TPSA: | 216.71 | NumAromaticRings: | 4 |
