Summary

IMPPAT Phytochemical identifier: IMPHY011401

Phytochemical name: Orientin 7,3'-dimethyl ether

Synonymous chemical names:
orientin-7, 3'-dimethylether, orientin-7,3'-dimethyl ether, orientin-7-3?-dimethyl ether

External chemical identifiers:
CID:44258381

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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(c(c1)OC)O)O

InChI:
InChI=1S/C23H24O11/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(32-2)18(22(17)33-13)23-21(30)20(29)19(28)16(8-24)34-23/h3-7,16,19-21,23-25,27-30H,8H2,1-2H3/t16?,19-,20-,21?,23-/m0/s1

InChIKey:
SFCOOUKNSXBTFD-RSEIVKCDSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@H]6O))O))O))ccOC))cccc6occc6=O)))cccccc6)OC)))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: 1.84

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Chemical structure download