Glycoside
GD148205
Name:
4-{[(diaminomethylidene)amino]methyl}-6-({2-[2-(1,2-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C32H30O12N4Smiles:
N=C(N)NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5CN4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1OAglycone:
CNC(=N)N.O=c1cc(-c2ccc(O)cc2C2=Cc3ccccc3CN2)oc2cc(O)c(O)c(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.22 |
| AlogP: | 0.3 | Num_rotatable_bonds: | 7 |
| MolWt: | 662.61 | Num_heavy_atoms: | 48 |
| TPSA: | 281.28 | 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 |
AD52107
Formula: C24H17O6N
Smiles:
O=c1cc(-c2ccc(O)cc2C2=Cc3ccccc3CN2)oc2cc(O)c(O)c(O)c12| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.04 |
| AlogP: | 3.88 | Num_rotatable_bonds: | 2 |
| MolWt: | 415.4 | Num_heavy_atoms: | 31 |
| TPSA: | 123.16 | NumAromaticRings: | 4 |
