Summary

IMPPAT Phytochemical identifier: IMPHY008482

Phytochemical name: Isoswertisin

Synonymous chemical names:
7-o-me-vitexin, 7-o-methylvitexin, 8-c-beta-d-glucopyranosylgenkwanin(isoswertisin), isoswertisin

External chemical identifiers:
CID:44258317

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI:
InChI=1S/C22H22O10/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)17(14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-24,26-29H,8H2,1H3/t15?,18-,19-,20?,22-/m0/s1

InChIKey:
HHPLIFSIFJSIBY-UHJXJGFFSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@H]6O))O))O))ccOC))cccc6occc6=O)))cccccc6))O)))))))))O

Functional groups:
CO, COC, 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: 1.923

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Chemical structure download