Glycoside
GD121581
Name:
2-[(8,8-dimethyl-3,5-dioxo-3,4,5,8-tetrahydro-2H-1,4-benzothiazin-7-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoateFormula:
C26H29O11NSSmiles:
CC1(C)C(COC2OC(CO)C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(O)c2)=CC(=O)C2=C1SCC(O)=N2Aglycone:
CC1(C)C(CO)=CC(=O)C2=C1SCC(O)=N2.O=C(O)C=Cc1ccc(O)c(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.42 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 7 |
| MolWt: | 563.58 | Num_heavy_atoms: | 39 |
| TPSA: | 195.57 | NumAromaticRings: | 1 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD45339
Formula: C11H13O3NS
Smiles:
CC1(C)C(CO)=CC(=O)C2=C1SCC(O)=N2| HBA: | 4 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.45 |
| AlogP: | 1.43 | Num_rotatable_bonds: | 1 |
| MolWt: | 239.3 | Num_heavy_atoms: | 16 |
| TPSA: | 69.89 | NumAromaticRings: | 0 |
