Glycoside
GD139142
Name:
4-{[(diaminomethylidene)azaniumyl]methyl}-6-[(5,6-dihydroxy-2-{4-hydroxy-8,9-dithiatetracyclo[11.7.1.1²,â¶.0¹â´,¹â¹]docosa-1(20),2,4,6(22),14,16,18-heptaen-22-yl}-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylateFormula:
C37H37O12N3S2Smiles:
N=C(N)NCC1(O)C(O)C(Oc2cc3oc(-c4c5cc(O)cc4C4=Cc6ccccc6C(CCCSSC5)C4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1OAglycone:
CNC(=N)N.O=c1cc(-c2c3cc(O)cc2C2=Cc4ccccc4C(CCCSSC3)C2)oc2cc(O)c(O)c(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.32 |
| AlogP: | 3.4 | Num_rotatable_bonds: | 6 |
| MolWt: | 779.85 | Num_heavy_atoms: | 54 |
| TPSA: | 269.25 | NumAromaticRings: | 4 |
Unique Aglycone
AD01954
Formula: C2H7N3
Smiles:
CNC(=N)N| HBA: | 3 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | -0.9 | Num_rotatable_bonds: | 0 |
| MolWt: | 73.1 | Num_heavy_atoms: | 5 |
| TPSA: | 61.9 | NumAromaticRings: | 0 |
AD56110
Formula: C29H24O6S2
Smiles:
O=c1cc(-c2c3cc(O)cc2C2=Cc4ccccc4C(CCCSSC3)C2)oc2cc(O)c(O)c(O)c12| HBA: | 6 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.21 |
| AlogP: | 6.99 | Num_rotatable_bonds: | 1 |
| MolWt: | 532.64 | Num_heavy_atoms: | 37 |
| TPSA: | 111.13 | NumAromaticRings: | 4 |
