Glycoside
GD000908
Name:
NoneFormula:
C46H46O12N8SSmiles:
O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@@H]1O[C@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@H]1OAglycone:
CSCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21.O=[N+]([O-])c1ccc(CNc2ncnc3c2N=C[N]3)cc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 9 |
| HBD: | 7 | FractionCSP3: | 0.35 |
| AlogP: | 4.81 | Num_rotatable_bonds: | 17 |
| MolWt: | 934.99 | Num_heavy_atoms: | 67 |
| TPSA: | 282.65 | NumAromaticRings: | 5 |
Unique Aglycone
AD00951
Formula: C30H32O7N2S
Smiles:
CSCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21| HBA: | 9 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.37 |
| AlogP: | 4.46 | Num_rotatable_bonds: | 10 |
| MolWt: | 564.66 | Num_heavy_atoms: | 40 |
| TPSA: | 134.19 | NumAromaticRings: | 2 |
AD00952
Formula: C12H9O2N6
Smiles:
O=[N+]([O-])c1ccc(CNc2ncnc3c2N=C[N]3)cc1| HBA: | 8 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.08 |
| AlogP: | 1.91 | Num_rotatable_bonds: | 4 |
| MolWt: | 269.24 | Num_heavy_atoms: | 20 |
| TPSA: | 107.41 | NumAromaticRings: | 2 |
