Glycoside
GD151895
Name:
4-({N'-[(2-{[(2-carboxyacetyl)oxy]methyl}-3,6-dihydroxy-5-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹â°.0â´,â¸.0¹³,¹â¸]icosa-2(10),3,8,13,15,17-hexaen-15-ylperoxy}oxan-4-yl)oxy]-N''-methylcarbamimidamido}methyl)benzoic acidFormula:
C35H35O16N3Smiles:
CN=C(NCc1ccc(C(=O)O)cc1)NOC1C(O)C(COC(=O)CC(=O)O)OC(O)C1OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4Aglycone:
CN=C(NO)NCc1ccc(C(=O)O)cc1.COC(=O)CC(=O)O.OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.37 |
| AlogP: | 1.16 | Num_rotatable_bonds: | 12 |
| MolWt: | 753.67 | Num_heavy_atoms: | 54 |
| TPSA: | 251.62 | NumAromaticRings: | 3 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD47742
Formula: C16H12O6
Smiles:
OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4| HBA: | 6 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 2.88 | Num_rotatable_bonds: | 1 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 66.38 | NumAromaticRings: | 2 |
AD60533
Formula: C10H13O3N3
Smiles:
CN=C(NO)NCc1ccc(C(=O)O)cc1| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.2 |
| AlogP: | 0.44 | Num_rotatable_bonds: | 3 |
| MolWt: | 223.23 | Num_heavy_atoms: | 16 |
| TPSA: | 93.95 | NumAromaticRings: | 1 |
