Glycoside
GD114525
Name:
(6-{[1-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-8,9-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetateFormula:
C38H64O12Smiles:
CC(=O)OCC1OC(OC2C(O)C(O)C3(C)C(CCC4(C)C3CCC3C(C(C)(O)CC=CC(C)(C)OO)CCC34C)C2(C)C)C(O)C(O)C1OAglycone:
CC(C)(C=CCC(C)(O)C1CCC2(C)C1CCC1C3(C)C(O)C(O)C(O)C(C)(C)C3CCC12C)OO.COC(C)=OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.92 |
| AlogP: | 3.33 | Num_rotatable_bonds: | 9 |
| MolWt: | 712.92 | Num_heavy_atoms: | 50 |
| TPSA: | 195.6 | 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 |
AD45111
Formula: C30H52O6
Smiles:
CC(C)(C=CCC(C)(O)C1CCC2(C)C1CCC1C3(C)C(O)C(O)C(O)C(C)(C)C3CCC12C)OO| HBA: | 6 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 4.94 | Num_rotatable_bonds: | 5 |
| MolWt: | 508.74 | Num_heavy_atoms: | 36 |
| TPSA: | 110.38 | NumAromaticRings: | 0 |
