Glycoside
GD017819
Name:
THYRIANTHINIC ACID IIFormula:
C50H86O22Smiles:
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](O[C@H]4[C@H](O[C@H](CCCCC)CCCCCCCCCC(=O)O)O[C@@H](C)[C@@H](O)[C@H]4O)O[C@H](CO)[C@H](O)[C@H]3O)[C@H](OC(=O)C(C)CC)[C@H]2O)[C@H](O)[C@H]1OAglycone:
CC=C(C)C(=O)O.CCC(C)C(=O)O.CCCCCC(O)CCCCCCCCCC(=O)OSugarmoiety:
CC1OC(OC2C(C)OC(OC3C(OC4C(O)OC(C)C(O)C4O)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.9 |
| AlogP: | 2.02 | Num_rotatable_bonds: | 28 |
| MolWt: | 1039.22 | Num_heavy_atoms: | 72 |
| TPSA: | 325.58 | 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 |
AD00363
Formula: C5H10O2
Smiles:
CCC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD02342
Formula: C16H32O3
Smiles:
CCCCCC(O)CCCCCCCCCC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.94 |
| AlogP: | 4.52 | Num_rotatable_bonds: | 14 |
| MolWt: | 272.43 | Num_heavy_atoms: | 19 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
