Glycoside
GD016213
Name:
NoneFormula:
C42H50O5N8S2Smiles:
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)CCCC[C@@H]5CCSS5)cc4)nc32)[C@H](O)[C@H]1OAglycone:
CCNC=O.O=C(CCCCC1CCSS1)Nc1ccc(CCNc2nc3c(c(NCC(c4ccccc4)c4ccccc4)n2)N=C[N]3)cc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.4 |
| AlogP: | 6.13 | Num_rotatable_bonds: | 18 |
| MolWt: | 811.05 | Num_heavy_atoms: | 57 |
| TPSA: | 175.55 | NumAromaticRings: | 5 |
Unique Aglycone
AD00170
Formula: C3H7ON
Smiles:
CCNC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 2 |
| MolWt: | 73.09 | Num_heavy_atoms: | 5 |
| TPSA: | 29.1 | NumAromaticRings: | 0 |
AD11703
Formula: C35H38ON7S2
Smiles:
O=C(CCCCC1CCSS1)Nc1ccc(CCNc2nc3c(c(NCC(c4ccccc4)c4ccccc4)n2)N=C[N]3)cc1| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.31 |
| AlogP: | 7.94 | Num_rotatable_bonds: | 15 |
| MolWt: | 636.87 | Num_heavy_atoms: | 45 |
| TPSA: | 105.4 | NumAromaticRings: | 4 |
