Glycoside
GD121736
Name:
20-amino-15-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14-{[2-formyl-3-(hydroxymethyl)phenyl]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:
C51H54O15N4Smiles:
CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(OC4OC(C)C(O)C(O)(O)C4OCCNC(=N)N)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=OAglycone:
CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(O)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=O.N=C(N)NCCOSugarmoiety:
CC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.35 |
| AlogP: | 1.26 | Num_rotatable_bonds: | 12 |
| MolWt: | 963.01 | Num_heavy_atoms: | 70 |
| TPSA: | 334.73 | 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 |
AD46717
Formula: C42H37O10N
Smiles:
CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(O)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=O| HBA: | 11 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.24 |
| AlogP: | 3.93 | Num_rotatable_bonds: | 6 |
| MolWt: | 715.76 | Num_heavy_atoms: | 53 |
| TPSA: | 204.68 | NumAromaticRings: | 4 |
