Glycoside
GD130698
Name:
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trioneFormula:
C37H46O20SSmiles:
CC1OC(OC23C(=O)C(O)C(C)(O)CC2(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2S)=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1OAglycone:
CC1OC(OC23C(=O)C(O)C(C)(O)CC2(O)C(O)=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(S)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.65 |
| AlogP: | -4.0 | Num_rotatable_bonds: | 8 |
| MolWt: | 842.82 | Num_heavy_atoms: | 58 |
| TPSA: | 329.12 | NumAromaticRings: | 1 |
Unique Aglycone
AD52962
Formula: C25H26O11
Smiles:
CC1OC(OC23C(=O)C(O)C(C)(O)CC2(O)C(O)=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1O| HBA: | 11 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.48 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 502.47 | Num_heavy_atoms: | 36 |
| TPSA: | 191.05 | NumAromaticRings: | 1 |
