Glycoside
GD150044
Name:
4-{[(diaminomethylidene)amino]methyl}-6-{[2-(2-{4-ethyl-3-[(methylamino)methyl]-3,4-dihydronaphthalen-2-yl}-4-hydroxyphenyl)-5,6-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C37H40O12N4Smiles:
CCC1c2ccccc2C=C(c2cc(O)ccc2-c2cc(=O)c3c(O)c(O)c(OC4OC(C(=O)O)C(O)C(O)(CNC(=N)N)C4O)cc3o2)C1CNCAglycone:
CCC1c2ccccc2C=C(c2cc(O)ccc2-c2cc(=O)c3c(O)c(O)c(O)cc3o2)C1CNC.CNC(=N)NSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.32 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 10 |
| MolWt: | 732.74 | Num_heavy_atoms: | 53 |
| 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 |
AD59963
Formula: C29H27O6N
Smiles:
CCC1c2ccccc2C=C(c2cc(O)ccc2-c2cc(=O)c3c(O)c(O)c(O)cc3o2)C1CNC| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.21 |
| AlogP: | 5.17 | Num_rotatable_bonds: | 5 |
| MolWt: | 485.54 | Num_heavy_atoms: | 36 |
| TPSA: | 123.16 | NumAromaticRings: | 4 |
