Glycoside
GD127611
Name:
5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]sulfanyl}-2,3,4a,8-tetrahydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trioneFormula:
C37H46O20SSmiles:
CC1OC(OC23C(=O)C(O)C(C)(O)CC2(O)C(SC2C(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C2O)=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1OAglycone:
CC1OC(OC23C(=O)C(O)C(C)(O)CC2(O)C(S)=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1OSugarmoiety:
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.65 |
| AlogP: | -4.22 | Num_rotatable_bonds: | 8 |
| MolWt: | 842.82 | Num_heavy_atoms: | 58 |
| TPSA: | 340.12 | NumAromaticRings: | 1 |
Unique Aglycone
AD51678
Formula: C25H26O10S
Smiles:
CC1OC(OC23C(=O)C(O)C(C)(O)CC2(O)C(S)=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1O| HBA: | 10 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | 0.35 | Num_rotatable_bonds: | 2 |
| MolWt: | 518.54 | Num_heavy_atoms: | 36 |
| TPSA: | 170.82 | NumAromaticRings: | 1 |
