Glycoside
GD123037
Name:
2-{[(4,5-dihydroxy-2-{[18-hydroxy-22-methoxy-5-methyl-19-(2-methylprop-1-en-1-yl)-17,21-dioxahexacyclo[14.6.1.0¹,¹â´.0â´,¹³.0âµ,¹â°.0²â°,²³]tricos-10-en-8-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]methyl}-2,3-dihydroxy-5-methyloxan-4-yl 4-methoxybenzoateFormula:
C48H68O16Smiles:
COc1ccc(C(=O)OC2C(C)COC(O)(COC3C(OC4CCC5(C)C(=CCC6C5CCC57C(OC)OC8C(C=C(C)C)C(O)OC(CC65)C87)C4)OC(CO)C(O)C3O)C2O)cc1Aglycone:
COC1OC2C(C=C(C)C)C(O)OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC14C32.COc1ccc(C(=O)O)cc1Sugarmoiety:
CC1COC(O)(COC2C(O)OC(CO)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 9 |
| HBD: | 6 | FractionCSP3: | 0.77 |
| AlogP: | 2.99 | Num_rotatable_bonds: | 11 |
| MolWt: | 901.06 | Num_heavy_atoms: | 64 |
| TPSA: | 221.52 | NumAromaticRings: | 1 |
Unique Aglycone
AD01329
Formula: C8H8O3
Smiles:
COc1ccc(C(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD49628
Formula: C27H40O5
Smiles:
COC1OC2C(C=C(C)C)C(O)OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC14C32| HBA: | 5 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.85 |
| AlogP: | 4.19 | Num_rotatable_bonds: | 2 |
| MolWt: | 444.61 | Num_heavy_atoms: | 32 |
| TPSA: | 68.15 | NumAromaticRings: | 0 |
