Glycoside
GD152002
Name:
3-[(3,6-dihydroxy-5-{[6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹â°.0â´,â¸.0¹³,¹â¸]icosa-2(10),3,8,13,15,17-hexaen-15-yl]peroxy}-4-({[iminiumyl(methylamino)methyl]amino}oxy)oxan-2-yl)methoxy]-3-oxopropanoateFormula:
C28H31O15N3Smiles:
CNC(=N)NOC1C(O)C(COC(=O)CC(=O)O)OC(O)C1OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OC(CO)O4Aglycone:
CNC(=N)NO.COC(=O)CC(=O)O.OCC1Oc2cc3c(cc2O1)C1COc2ccc(OO)cc2C1O3Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.46 |
| AlogP: | -0.8 | Num_rotatable_bonds: | 10 |
| MolWt: | 649.56 | Num_heavy_atoms: | 46 |
| TPSA: | 246.04 | NumAromaticRings: | 2 |
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 |
AD46050
Formula: C17H14O7
Smiles:
OCC1Oc2cc3c(cc2O1)C1COc2ccc(OO)cc2C1O3| HBA: | 7 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 2.24 | Num_rotatable_bonds: | 2 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 86.61 | NumAromaticRings: | 2 |
AD49307
Formula: C2H7ON3
Smiles:
CNC(=N)NO| HBA: | 4 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | -0.88 | Num_rotatable_bonds: | 0 |
| MolWt: | 89.1 | Num_heavy_atoms: | 6 |
| TPSA: | 68.14 | NumAromaticRings: | 0 |
