Glycoside
GD157398
Name:
3-{[4-({[(cyclopentylamino)(iminiumyl)methyl]amino}oxy)-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-2-yl]methoxy}-3-oxopropanoateFormula:
C31H35O14N3Smiles:
N=C(NOC1C(O)C(COC(=O)CC(=O)O)OC(O)C1OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4)NC1CCCC1Aglycone:
COC(=O)CC(=O)O.N=C(NO)NC1CCCC1.OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.52 |
| AlogP: | 1.16 | Num_rotatable_bonds: | 10 |
| MolWt: | 673.63 | Num_heavy_atoms: | 48 |
| TPSA: | 225.81 | 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 |
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 |
AD62231
Formula: C6H13ON3
Smiles:
N=C(NO)NC1CCCC1| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.83 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 1 |
| MolWt: | 143.19 | Num_heavy_atoms: | 10 |
| TPSA: | 68.14 | NumAromaticRings: | 0 |
