Glycoside
GD000572
Name:
PAPULACANDIN BFormula:
C47H64O17Smiles:
CCC(O)C=CC=CC=CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)C=CC=CCC(O)C(C)=CC=CCCC(C)CC)[C@H](O)[C@H](O)[C@H]1OAglycone:
CCC(C)CCC=CC=C(C)C(O)CC=CC=CC(=O)OC1C(O)C(CO)OC2(OCc3cc(O)cc(O)c32)C1O.CCC(O)C=CC=CC=CC(=O)OCSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.53 |
| AlogP: | 2.81 | Num_rotatable_bonds: | 21 |
| MolWt: | 901.01 | Num_heavy_atoms: | 64 |
| TPSA: | 271.59 | NumAromaticRings: | 1 |
Unique Aglycone
AD00621
Formula: C31H42O10
Smiles:
CCC(C)CCC=CC=C(C)C(O)CC=CC=CC(=O)OC1C(O)C(CO)OC2(OCc3cc(O)cc(O)c32)C1O| HBA: | 10 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.52 |
| AlogP: | 3.0 | Num_rotatable_bonds: | 12 |
| MolWt: | 574.67 | Num_heavy_atoms: | 41 |
| TPSA: | 166.14 | NumAromaticRings: | 1 |
AD00622
Formula: C11H16O3
Smiles:
CCC(O)C=CC=CC=CC(=O)OC| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.36 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 5 |
| MolWt: | 196.25 | Num_heavy_atoms: | 14 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
