Glycoside
GD141743
Name:
[6-({4,5-dihydroxy-2-[4-(11-hydroxy-4-oxo-1,5,9-triazacyclotridecan-2-yl)phenoxy]-6-methyloxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoateFormula:
C33H53O13N3Smiles:
CCC(C)C(=O)OCC1OC(OC2C(Oc3ccc(C4CC(O)=NCCCNCC(O)CCN4)cc3)OC(C)C(O)C2O)C(O)C(O)C1OAglycone:
CCC(C)C(=O)OC.OC1=NCCCNCC(O)CCNC(c2ccc(O)cc2)C1Sugarmoiety:
CC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.76 |
| AlogP: | -0.96 | Num_rotatable_bonds: | 9 |
| MolWt: | 699.8 | Num_heavy_atoms: | 49 |
| TPSA: | 241.25 | NumAromaticRings: | 1 |
Unique Aglycone
AD17547
Formula: C6H12O2
Smiles:
CCC(C)C(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD54378
Formula: C16H25O3N3
Smiles:
OC1=NCCCNCC(O)CCNC(c2ccc(O)cc2)C1| HBA: | 6 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.56 |
| AlogP: | 1.11 | Num_rotatable_bonds: | 1 |
| MolWt: | 307.39 | Num_heavy_atoms: | 22 |
| TPSA: | 97.11 | NumAromaticRings: | 1 |
