Glycoside
GD139245
Name:
methyl 2-({6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}formamido)-4-(methylsulfanyl)butanoateFormula:
C27H29O12NSSmiles:
COC(=O)C(CCSC)N=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1OAglycone:
COC(=O)C(CCSC)N=CO.O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.37 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 9 |
| MolWt: | 591.59 | Num_heavy_atoms: | 41 |
| TPSA: | 208.71 | NumAromaticRings: | 3 |
Unique Aglycone
AD02851
Formula: C15H10O5
Smiles:
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 270.24 | Num_heavy_atoms: | 20 |
| TPSA: | 90.9 | NumAromaticRings: | 3 |
AD56150
Formula: C7H13O3NS
Smiles:
COC(=O)C(CCSC)N=CO| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.71 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 5 |
| MolWt: | 191.25 | Num_heavy_atoms: | 12 |
| TPSA: | 58.89 | NumAromaticRings: | 0 |
