Summary
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-13(22)8-12(14)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1InChIKey: UQCOPGRRWQCCFR-BFMVXSJESA-N
DeepSMILES: OC[C@H]O[C@@H]Occcccc6COC=O)cccccc6)))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1
Scaffold Graph/Node level: OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1
Scaffold Graph level: CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1
Functional groups: CO; cC(=O)OC; cO; cO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Simple phenolic acids
Synonymous chemical names:salireposide
External chemical identifiers:CID:117440; ChEMBL:CHEMBL464611; ChEBI:137508; ZINC:ZINC000006095825; FDASRS:YUB3J70275
Chemical structure download