Glycoside
GD117962
Name:
[4-(acetyloxy)-6-[(3,5-dihydroxy-2-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-6-methyloxan-4-yl)oxy]-3,5-dihydroxyoxan-2-yl]methyl acetateFormula:
C46H72O15Smiles:
CC(=O)OCC1OC(OC2C(O)C(C)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CCC6(CO)C(O)CC45C)C3(C)CO)C2O)C(O)C(OC(C)=O)C1OAglycone:
CC1(C)CCC2(CO)C(=C3C=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC2O)C1.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)C(O)OC(OC2C(O)C(C)OC(O)C2O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.87 |
| AlogP: | 2.82 | Num_rotatable_bonds: | 9 |
| MolWt: | 865.07 | Num_heavy_atoms: | 61 |
| TPSA: | 231.13 | 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 |
AD00662
Formula: C30H48O4
Smiles:
CC1(C)CCC2(CO)C(=C3C=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC2O)C1| HBA: | 4 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.87 |
| AlogP: | 5.0 | Num_rotatable_bonds: | 2 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
