Glycoside
GD140548
Name:
6-{3-[(diaminomethylidene)azaniumyl]propyl}-6-(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylateFormula:
C31H35O18N3Smiles:
N=C(N)NCCCC1(OC(=O)C2OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)C(O)C(O)C2O)OC(C(=O)O)C(O)C(O)C1OAglycone:
CCCNC(=N)N.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
O=C(OC1(O)OC(C(=O)O)C(O)C(O)C1O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 14 | FractionCSP3: | 0.42 |
| AlogP: | -3.17 | Num_rotatable_bonds: | 10 |
| MolWt: | 737.62 | Num_heavy_atoms: | 52 |
| TPSA: | 365.47 | NumAromaticRings: | 3 |
Unique Aglycone
AD00567
Formula: C15H10O6
Smiles:
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
AD09414
Formula: C4H11N3
Smiles:
CCCNC(=N)N| HBA: | 3 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.75 |
| AlogP: | -0.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 101.15 | Num_heavy_atoms: | 7 |
| TPSA: | 61.9 | NumAromaticRings: | 0 |
