Glycoside
GD006633
Name:
4-(acetyloxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,â¹.0â´,â¸.0¹³,¹â¸]icosan]-18'-en-16'-oloxy}oxan-3-yl 2-hydroxy-3-methylpentanoateFormula:
C46H70O15Smiles:
C=C1CC[C@]2(OC1)OC1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC(OC6OCC(OC(=O)[C@H](O)[C@H](C)CC)C(OC(C)=O)C6OC6OC(C)C(O)C(O)C6O)[C@@]5(C)[C@H]4CC[C@@]3(C)C1[C@H]2CAglycone:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C.CCC(C)C(O)C(=O)OSugarmoiety:
CC(=O)OC1C(O)COC(O)C1OC1OC(C)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 3.45 | Num_rotatable_bonds: | 9 |
| MolWt: | 863.05 | Num_heavy_atoms: | 61 |
| TPSA: | 209.13 | NumAromaticRings: | 0 |
Unique Aglycone
AD05472
Formula: C27H40O4
Smiles:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C| HBA: | 4 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.85 |
| AlogP: | 4.6 | Num_rotatable_bonds: | 0 |
| MolWt: | 428.61 | Num_heavy_atoms: | 31 |
| TPSA: | 58.92 | NumAromaticRings: | 0 |
AD05473
Formula: C6H12O3
Smiles:
CCC(C)C(O)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.83 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 3 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
