Glycoside
GD146096
Name:
3-{[4,6-dihydroxy-3-(3-hydroxypropoxy)-5-({17-pentyl-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)oxan-2-yl]methoxy}-3-oxopropanoic acidFormula:
C33H40O15Smiles:
CCCCCc1cc(OOC2C(O)OC(COC(=O)CC(=O)O)C(OCCCO)C2O)cc2c1OCC1c3cc4c(cc3OC21)OCO4Aglycone:
CCCCCc1cc(OO)cc2c1OCC1c3cc4c(cc3OC21)OCO4.COC(=O)CC(=O)O.OCCCOSugarmoiety:
OCCCOC(O)C(O)OOOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.58 |
| AlogP: | 2.3 | Num_rotatable_bonds: | 15 |
| MolWt: | 676.67 | Num_heavy_atoms: | 48 |
| TPSA: | 198.13 | NumAromaticRings: | 2 |
Unique Aglycone
AD03058
Formula: C3H8O2
Smiles:
OCCCO| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.64 | Num_rotatable_bonds: | 2 |
| MolWt: | 76.09 | Num_heavy_atoms: | 5 |
| TPSA: | 40.46 | NumAromaticRings: | 0 |
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 |
AD47344
Formula: C21H22O6
Smiles:
CCCCCc1cc(OO)cc2c1OCC1c3cc4c(cc3OC21)OCO4| HBA: | 6 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.43 |
| AlogP: | 4.61 | Num_rotatable_bonds: | 5 |
| MolWt: | 370.4 | Num_heavy_atoms: | 27 |
| TPSA: | 66.38 | NumAromaticRings: | 2 |
