Glycoside
GD123788
Name:
4-{[(diaminomethylidene)azaniumyl]methyl}-6-({5,6-dihydroxy-2-[4-hydroxy-2-(8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl)phenyl]-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylateFormula:
C37H37O13N3Smiles:
N=C(N)NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5C5CCCC(O)C45)cc(=O)c3c(O)c2O)OC(C(=O)O)C1OAglycone:
CNC(=N)N.O=c1cc(-c2ccc(O)cc2C2=Cc3ccccc3C3CCCC(O)C23)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: | 12 | FractionCSP3: | 0.32 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 7 |
| MolWt: | 731.71 | Num_heavy_atoms: | 53 |
| TPSA: | 289.48 | 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 |
AD49975
Formula: C29H24O7
Smiles:
O=c1cc(-c2ccc(O)cc2C2=Cc3ccccc3C3CCCC(O)C23)oc2cc(O)c(O)c(O)c12| HBA: | 7 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.21 |
| AlogP: | 5.08 | Num_rotatable_bonds: | 2 |
| MolWt: | 484.5 | Num_heavy_atoms: | 36 |
| TPSA: | 131.36 | NumAromaticRings: | 4 |
