Glycoside
GD136796
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 heptanoateFormula:
C40H57O12NSmiles:
CCCCCCC(=O)OC1C(O)C(CNCC(C)O)OC(O)C1OC(=O)C(=Cc1ccc(O)c(OC)c1)CC1c2cc(CCO)ccc2CCC1COAglycone:
CCCCCCC(=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: | 13 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.6 |
| AlogP: | 2.89 | Num_rotatable_bonds: | 19 |
| MolWt: | 743.89 | Num_heavy_atoms: | 53 |
| TPSA: | 204.47 | NumAromaticRings: | 2 |
Unique Aglycone
AD03255
Formula: C7H14O2
Smiles:
CCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.86 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 5 |
| MolWt: | 130.19 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
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 |
