Glycoside
GD150851
Name:
20-amino-15-({3-[(2-amino-1,4,5,6-tetrahydropyrimidin-4-yl)methoxy]-4,4,5-trihydroxy-6-methyloxan-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),5,7,11,13,15,25(29),26-decaen-18-yn-5-yl acetateFormula:
C53H58O14N6Smiles:
CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(OC4OC(C)C(O)C(O)(O)C4OCC4CCNC(=N)N4)c(Cc4cccc(C(N)N)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(C(N)N)c4C=O)c(O)c(c1C3=O)C2=O.N=C1NCCC(CO)N1Sugarmoiety:
CC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.38 |
| AlogP: | 1.08 | Num_rotatable_bonds: | 11 |
| MolWt: | 1003.07 | Num_heavy_atoms: | 73 |
| TPSA: | 352.55 | NumAromaticRings: | 4 |
Unique Aglycone
AD46718
Formula: C5H11ON3
Smiles:
N=C1NCCC(CO)N1| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.8 |
| AlogP: | -1.14 | Num_rotatable_bonds: | 1 |
| MolWt: | 129.16 | Num_heavy_atoms: | 9 |
| TPSA: | 68.14 | 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 |
