Glycoside
GD029394
Name:
6-{[5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-octadecahydropicen-4-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-[(2-methylbut-2-enoyl)oxy]oxan-3-yl 2-methylbut-2-enoateFormula:
C46H70O11Smiles:
CC=C(C)C(=O)O[C@@H]1[C@H](CO)O[C@H](O[C@@H]2CC(C)(C)C[C@@H]3C4=CC[C@@H]5[C@]6(C)C=C[C@H](O)C(C)(C)[C@H]6CC[C@@]5(C)[C@@]4(C)C[C@H](O)[C@]23CO)[C@H](O)[C@H]1OC(=O)C(C)=CCAglycone:
CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)C=CC(O)C(C)(C)C5CCC43C)C2C1.CC=C(C)C(=O)O.CC=C(C)C(=O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.78 |
| AlogP: | 5.72 | Num_rotatable_bonds: | 8 |
| MolWt: | 799.06 | Num_heavy_atoms: | 57 |
| TPSA: | 172.21 | NumAromaticRings: | 0 |
Unique Aglycone
AD00342
Formula: C5H8O2
Smiles:
CC=C(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 100.12 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD19121
Formula: C30H48O4
Smiles:
CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)C=CC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 4 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.87 |
| AlogP: | 4.86 | Num_rotatable_bonds: | 1 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
