Glycoside
GD128530
Name:
7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[6-methoxy-3'-methyl-6-(propan-2-yl)-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1¹,âµ.0¹¹,¹â´]pentadecan]-8'(14')-en-12'-yl]carbonyloxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C40H57O13NSmiles:
COC1(C(C)C)CCC2(CO1)C1CCC3=C4C(CC3)C(C(=O)OCC3OC(OC5OC=C(C(=O)O)C6CC=C(CO)C56)C(O)C(O)C3O)CC42CN(C)C1Aglycone:
COC(=O)C1CC23CN(C)CC(CCC4=C2C1CC4)C31CCC(OC)(C(C)C)OC1.O=C(O)C1=COC(O)C2C(CO)=CCC12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.8 |
| AlogP: | 2.1 | Num_rotatable_bonds: | 9 |
| MolWt: | 759.89 | Num_heavy_atoms: | 54 |
| TPSA: | 193.91 | NumAromaticRings: | 0 |
Unique Aglycone
AD05149
Formula: C10H12O5
Smiles:
O=C(O)C1=COC(O)C2C(CO)=CCC12| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 2 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
AD52060
Formula: C25H39O4N
Smiles:
COC(=O)C1CC23CN(C)CC(CCC4=C2C1CC4)C31CCC(OC)(C(C)C)OC1| HBA: | 5 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.88 |
| AlogP: | 4.02 | Num_rotatable_bonds: | 3 |
| MolWt: | 417.59 | Num_heavy_atoms: | 30 |
| TPSA: | 48.0 | NumAromaticRings: | 0 |
