Glycoside
GD141820
Name:
4-{[(diaminomethylidene)azaniumyl]methyl}-6-({5,6-dihydroxy-2-[4-hydroxy-2-(naphthalen-2-yl)phenyl]-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylateFormula:
C33H29O12N3Smiles:
N=C(N)NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4-c4ccc5ccccc5c4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1OAglycone:
CNC(=N)N.O=c1cc(-c2ccc(O)cc2-c2ccc3ccccc3c2)oc2cc(O)c(O)c(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.18 |
| AlogP: | 1.52 | Num_rotatable_bonds: | 7 |
| MolWt: | 659.6 | Num_heavy_atoms: | 48 |
| TPSA: | 269.25 | NumAromaticRings: | 5 |
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 |
AD48933
Formula: C25H16O6
Smiles:
O=c1cc(-c2ccc(O)cc2-c2ccc3ccccc3c2)oc2cc(O)c(O)c(O)c12| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 5.1 | Num_rotatable_bonds: | 2 |
| MolWt: | 412.4 | Num_heavy_atoms: | 31 |
| TPSA: | 111.13 | NumAromaticRings: | 5 |
