Summary
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)CO)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1InChIKey: BDLDISNCZVBVKG-YYFGDFGFSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))CO))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23
Scaffold Graph/Node level: OC1OC2CCC3C(OC4CCCCO4)OCC1C23
Scaffold Graph level: CC1CC2CCC3C(CC4CCCCC4)CCC1C23
Functional groups: CC(C)=CC; CO; CO[C@H](C)O[C@H]1C[C@@H]2COC(=O)C2=CO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Iridoids monoterpenoids
Synonymous chemical names:deacetyl asperuloside, deacetylasperuloside, deacetylasperulosidie
External chemical identifiers:CID:44593378; ChEMBL:CHEMBL462113; ZINC:ZINC000040866822
Chemical structure download