Glycoside
GD142230
Name:
20-amino-15-[(6-cyclopentyl-3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxyoxan-2-yl)oxy]-14-{[3-(diaminomethyl)-2-formylphenyl]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:
C55H62O14N6Smiles:
CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(OC4OC(C5CCCC5)C(O)C(O)(O)C4OCCNC(=N)N)c(Cc4cccc(C(N)N)c4C=O)c(O)c(c1C3=O)C2=OAglycone:
C1CCCC1.CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(O)c(Cc4cccc(C(N)N)c4C=O)c(O)c(c1C3=O)C2=O.N=C(N)NCCOSugarmoiety:
OC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.4 |
| AlogP: | 1.85 | Num_rotatable_bonds: | 13 |
| MolWt: | 1031.13 | Num_heavy_atoms: | 75 |
| TPSA: | 366.54 | 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 |
AD52405
Formula: C42H39O9N3
Smiles:
CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(O)c(Cc4cccc(C(N)N)c4C=O)c(O)c(c1C3=O)C2=O| HBA: | 12 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.24 |
| AlogP: | 3.35 | Num_rotatable_bonds: | 6 |
| MolWt: | 729.79 | Num_heavy_atoms: | 54 |
| TPSA: | 236.49 | NumAromaticRings: | 4 |
