Glycoside
GD130280
Name:
3-{3-[2-({5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acidFormula:
C37H60O11Smiles:
C=C(C)C(CCC(C)(OC1OC(COC(C)=O)C(O)C1O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C)OOAglycone:
C=C(C)C(CCC(C)(O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C)OO.COC(C)=OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.84 |
| AlogP: | 5.26 | Num_rotatable_bonds: | 14 |
| MolWt: | 680.88 | Num_heavy_atoms: | 48 |
| TPSA: | 172.21 | 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 |
AD52792
Formula: C30H50O6
Smiles:
C=C(C)C(CCC(C)(O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C)OO| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.83 |
| AlogP: | 6.23 | Num_rotatable_bonds: | 10 |
| MolWt: | 506.72 | Num_heavy_atoms: | 36 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
