Glycoside
GD118411
Name:
TheopalauamideFormula:
C76H101O27N16BrSmiles:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CCCC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=N)O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)N(C1OC(CO)C(O)C(O)C1O)C3Aglycone:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CCCC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=N)O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)NC3Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 43 | RingCount: | 7 |
| HBD: | 27 | FractionCSP3: | 0.49 |
| AlogP: | 2.18 | Num_rotatable_bonds: | 18 |
| MolWt: | 1750.63 | Num_heavy_atoms: | 120 |
| TPSA: | 734.55 | NumAromaticRings: | 3 |
Unique Aglycone
AD47340
Formula: C70H91O22N16Br
Smiles:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CCCC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=N)O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)NC3| HBA: | 38 | RingCount: | 6 |
| HBD: | 24 | FractionCSP3: | 0.44 |
| AlogP: | 4.66 | Num_rotatable_bonds: | 16 |
| MolWt: | 1588.49 | Num_heavy_atoms: | 109 |
| TPSA: | 653.19 | NumAromaticRings: | 3 |
