Glycoside
GD131468
Name:
7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3'-methyl-6-(propan-2-yl)-2,4-dihydro-3'-azaspiro[pyran-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:
C39H53O12NSmiles:
CC(C)C1=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)C31CC=C(C(C)C)OC1.O=C(O)C1=COC(O)C2C(CO)=CCC12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.74 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 8 |
| MolWt: | 727.85 | Num_heavy_atoms: | 52 |
| TPSA: | 184.68 | 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 |
AD53261
Formula: C24H35O3N
Smiles:
COC(=O)C1CC23CN(C)CC(CCC4=C2C1CC4)C31CC=C(C(C)C)OC1| HBA: | 4 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.79 |
| AlogP: | 4.17 | Num_rotatable_bonds: | 2 |
| MolWt: | 385.55 | Num_heavy_atoms: | 28 |
| TPSA: | 38.77 | NumAromaticRings: | 0 |
