Glycoside
GD128852
Name:
4-{[(diaminomethylidene)azaniumyl]methyl}-6-{[5,6-dihydroxy-2-(4-hydroxy-2-{4'H-spiro[cyclopentane-1,1'-isoquinolin]-3'-yl}phenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylateFormula:
C36H36O12N4Smiles:
N=C(N)NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C4=NC5(CCCC5)c5ccccc5C4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1OAglycone:
CNC(=N)N.O=c1cc(-c2ccc(O)cc2C2=NC3(CCCC3)c3ccccc3C2)oc2cc(O)c(O)c(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.33 |
| AlogP: | 1.52 | Num_rotatable_bonds: | 7 |
| MolWt: | 716.7 | Num_heavy_atoms: | 52 |
| TPSA: | 281.61 | 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 |
AD52190
Formula: C28H23O6N
Smiles:
O=c1cc(-c2ccc(O)cc2C2=NC3(CCCC3)c3ccccc3C2)oc2cc(O)c(O)c(O)c12| HBA: | 7 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.21 |
| AlogP: | 5.1 | Num_rotatable_bonds: | 2 |
| MolWt: | 469.49 | Num_heavy_atoms: | 35 |
| TPSA: | 123.49 | NumAromaticRings: | 4 |
