Summary

IMPPAT Phytochemical identifier: IMPHY004761

Phytochemical name: Scoparin 6''-acetate

Synonymous chemical names:
6-o-acetylscoparin

External chemical identifiers:
CID:44258157

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1cc(=O)c2c(o1)c(c(cc2O)O)[C@@H]1O[C@@H](COC(=O)C)[C@H](C(C1O)O)O

InChI:
InChI=1S/C24H24O12/c1-9(25)34-8-17-20(30)21(31)22(32)24(36-17)19-13(28)6-12(27)18-14(29)7-15(35-23(18)19)10-3-4-11(26)16(5-10)33-2/h3-7,17,20-22,24,26-28,30-32H,8H2,1-2H3/t17-,20+,21?,22?,24-/m0/s1

InChIKey:
BKIUKNJBJHJNMP-YESWWYCXSA-N

DeepSMILES:
COcccccc6O))))ccc=O)cco6)cccc6O)))O))[C@@H]O[C@@H]COC=O)C))))[C@H]CC6O))O))O

Functional groups:
CO, COC, COC(C)=O, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.879

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Chemical structure download