Summary
IMPPAT Phytochemical identifier: IMPHY010557
Phytochemical name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Synonymous chemical names:scoparin, scoparoside
External chemical identifiers:CID:20055255, ZINC:ZINC000059734303, FDASRS:DR3Y9P779Q, SureChEMBL:SCHEMBL993192
Chemical structure information
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)OInChI:
InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1InChIKey:
YXHFXGHAELQJGK-PGPONNFDSA-NDeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6)OC)))O)))))))))OFunctional groups:
CO, COC, c=O, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
NP-Likeness score: 1.911
Chemical structure download