Glycoside
GD135514
Name:
2,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)-2-{[7-(2-hydroxyethyl)-2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}prop-2-enoyl]oxy}-6-{[(2-hydroxypropyl)amino]methyl}oxan-4-yl 7-hydroxy-4-propylheptanoateFormula:
C43H63O13NSmiles:
CCCC(CCCO)CCC(=O)OC1C(O)C(CNCC(C)O)OC(O)C1OC(=O)C(=Cc1ccc(O)c(OC)c1)CC1c2cc(CCO)ccc2CCC1COAglycone:
CCCC(CCCO)CCC(=O)O.CNCC(C)O.COc1cc(C=C(CC2c3cc(CCO)ccc3CCC2CO)C(=O)O)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.63 |
| AlogP: | 2.89 | Num_rotatable_bonds: | 22 |
| MolWt: | 801.97 | Num_heavy_atoms: | 57 |
| TPSA: | 224.7 | NumAromaticRings: | 2 |
Unique Aglycone
AD48853
Formula: C24H28O6
Smiles:
COc1cc(C=C(CC2c3cc(CCO)ccc3CCC2CO)C(=O)O)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.38 |
| AlogP: | 3.13 | Num_rotatable_bonds: | 8 |
| MolWt: | 412.48 | Num_heavy_atoms: | 30 |
| TPSA: | 107.22 | NumAromaticRings: | 2 |
AD49499
Formula: C4H11ON
Smiles:
CNCC(C)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 2 |
| MolWt: | 89.14 | Num_heavy_atoms: | 6 |
| TPSA: | 32.26 | NumAromaticRings: | 0 |
AD54793
Formula: C10H20O3
Smiles:
CCCC(CCCO)CCC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 8 |
| MolWt: | 188.27 | Num_heavy_atoms: | 13 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
