Glycoside
GD141657
Name:
3-({6-[2-amino-3-(methylamino)propoxy]-4-hydroxy-5-{[6-(hydroxymethyl)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹â°.0â´,â¸.0¹³,¹â¸]icosa-2(10),3,8,13(18),14,16-hexaen-15-yl]peroxy}-3-(3-hydroxypropoxy)oxan-2-yl}methoxy)-3-oxopropanoic acidFormula:
C44H56O17N2Smiles:
CNCC(N)COC1OC(COC(=O)CC(=O)O)C(OCCCO)C(O)C1OOc1cc2c(cc1Cc1cccc(O)c1)OCC1c3cc4c(c(CC(C)C)c3OC21)OC(CO)O4Aglycone:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)c(Cc5cccc(O)c5)cc4OCC31)OC(CO)O2.CNCC(N)CO.COC(=O)CC(=O)O.OCCCOSugarmoiety:
OCCCOC(O)C(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.55 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 21 |
| MolWt: | 884.93 | Num_heavy_atoms: | 63 |
| TPSA: | 265.64 | NumAromaticRings: | 3 |
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 |
AD46145
Formula: C4H12ON2
Smiles:
CNCC(N)CO| HBA: | 3 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.47 | Num_rotatable_bonds: | 3 |
| MolWt: | 104.15 | Num_heavy_atoms: | 7 |
| TPSA: | 58.28 | NumAromaticRings: | 0 |
AD47843
Formula: C28H28O8
Smiles:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)c(Cc5cccc(O)c5)cc4OCC31)OC(CO)O2| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 4.73 | Num_rotatable_bonds: | 6 |
| MolWt: | 492.52 | Num_heavy_atoms: | 36 |
| TPSA: | 106.84 | NumAromaticRings: | 3 |
