Glycoside
GD018883
Name:
{6-[(4,5-dihydroxy-6-{[4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetateFormula:
C34H56O12Smiles:
C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@]2(C)C(C)=CCC[C@@H]21Aglycone:
C=CC(C)(O)CCC1(C)C(C)CC(O)C2(C)C(C)=CCCC12.COC(C)=OSugarmoiety:
CC1OC(O)C(O)C(O)C1OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.85 |
| AlogP: | 1.72 | Num_rotatable_bonds: | 10 |
| MolWt: | 656.81 | Num_heavy_atoms: | 46 |
| TPSA: | 184.6 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD12492
Formula: C20H34O2
Smiles:
C=CC(C)(O)CCC1(C)C(C)CC(O)C2(C)C(C)=CCCC12| HBA: | 2 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 4.47 | Num_rotatable_bonds: | 4 |
| MolWt: | 306.49 | Num_heavy_atoms: | 22 |
| TPSA: | 40.46 | NumAromaticRings: | 0 |
